Molecule SMILES: O=C1C2CC1C(N2)C#N
Rotational constants A, B, C (GHz): 4.02846, 1.19319, 1.16785
Dipole moment mu (Debye): 2.3108
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1053.5616
Zero-point vibrational energy (Hartree): 0.11453
Internal energy at 0 K (Hartree): -416.798291
Internal energy at 298.15 K (Hartree): -416.791119
Enthalpy at 298.15 K (Hartree): -416.790174
Free energy at 298.15 K (Hartree): -416.830154
Heat capacity at 298.15 K (cal/mol K): 27.34
Atomization energy at 0 K (kcal/mol): -1558.5566534801
Atomization energy at 298.15 K (kcal/mol): -1567.388215146
Atomization enthalpy at 298.15 K (kcal/mol): -1575.684511635
Atomization free energy at 298.15 K (kcal/mol): -1455.4217842761