Molecule SMILES: CC1C2C(C#N)C(=N)N12
Rotational constants A, B, C (GHz): 2.25274, 1.62298, 1.32987
Dipole moment mu (Debye): 2.3807
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1021.3596
Zero-point vibrational energy (Hartree): 0.124397
Internal energy at 0 K (Hartree): -396.898022
Internal energy at 298.15 K (Hartree): -396.889881
Enthalpy at 298.15 K (Hartree): -396.888937
Free energy at 298.15 K (Hartree): -396.930809
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1608.8678150641
Atomization energy at 298.15 K (kcal/mol): -1617.9798732531
Atomization enthalpy at 298.15 K (kcal/mol): -1626.869793256
Atomization free energy at 298.15 K (kcal/mol): -1499.5752000431