Molecule SMILES: CC1CN2C=CN=C2C1
Rotational constants A, B, C (GHz): 4.5131, 1.23959, 1.00903
Dipole moment mu (Debye): 3.9221
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1186.3622
Zero-point vibrational energy (Hartree): 0.163113
Internal energy at 0 K (Hartree): -382.128428
Internal energy at 298.15 K (Hartree): -382.120916
Enthalpy at 298.15 K (Hartree): -382.119972
Free energy at 298.15 K (Hartree): -382.160406
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1901.711205148
Atomization energy at 298.15 K (kcal/mol): -1913.8842522391
Atomization enthalpy at 298.15 K (kcal/mol): -1924.553160257
Atomization free energy at 298.15 K (kcal/mol): -1772.1625996071