Molecule SMILES: C1C=Cc2c(nn[nH]2)O1
Rotational constants A, B, C (GHz): 3.81265, 1.67512, 1.18501
Dipole moment mu (Debye): 5.4973
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 955.5143
Zero-point vibrational energy (Hartree): 0.104452
Internal energy at 0 K (Hartree): -432.862492
Internal energy at 298.15 K (Hartree): -432.856098
Enthalpy at 298.15 K (Hartree): -432.855154
Free energy at 298.15 K (Hartree): -432.893323
Heat capacity at 298.15 K (cal/mol K): 24.89
Atomization energy at 0 K (kcal/mol): -1450.239187445
Atomization energy at 298.15 K (kcal/mol): -1458.66977086
Atomization enthalpy at 298.15 K (kcal/mol): -1466.373698853
Atomization free energy at 298.15 K (kcal/mol): -1352.8341029201