Molecule SMILES: C1C=Cc2n1c(=O)[nH]n2
Rotational constants A, B, C (GHz): 3.43291, 1.74079, 1.16345
Dipole moment mu (Debye): 3.5231
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 964.0534
Zero-point vibrational energy (Hartree): 0.104573
Internal energy at 0 K (Hartree): -432.918601
Internal energy at 298.15 K (Hartree): -432.911978
Enthalpy at 298.15 K (Hartree): -432.911034
Free energy at 298.15 K (Hartree): -432.949672
Heat capacity at 298.15 K (cal/mol K): 25.427
Atomization energy at 0 K (kcal/mol): -1485.448089926
Atomization energy at 298.15 K (kcal/mol): -1493.73497378
Atomization enthalpy at 298.15 K (kcal/mol): -1501.438901773
Atomization free energy at 298.15 K (kcal/mol): -1388.193607561