Molecule SMILES: CC1(C#N)C2CC(=N)N12
Rotational constants A, B, C (GHz): 3.61886, 1.18623, 1.14733
Dipole moment mu (Debye): 5.7723
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1107.024
Zero-point vibrational energy (Hartree): 0.123827
Internal energy at 0 K (Hartree): -396.897075
Internal energy at 298.15 K (Hartree): -396.888895
Enthalpy at 298.15 K (Hartree): -396.887951
Free energy at 298.15 K (Hartree): -396.929678
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -1608.273564041
Atomization energy at 298.15 K (kcal/mol): -1617.3611493791
Atomization enthalpy at 298.15 K (kcal/mol): -1626.251069382
Atomization free energy at 298.15 K (kcal/mol): -1498.8654873641