Molecule SMILES: OC1C2C3NC3C12C=O
Rotational constants A, B, C (GHz): 2.71981, 1.52751, 1.2281
Dipole moment mu (Debye): 3.4536
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1023.667
Zero-point vibrational energy (Hartree): 0.123953
Internal energy at 0 K (Hartree): -437.804194
Internal energy at 298.15 K (Hartree): -437.796787
Enthalpy at 298.15 K (Hartree): -437.795843
Free energy at 298.15 K (Hartree): -437.836053
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1574.189157688
Atomization energy at 298.15 K (kcal/mol): -1583.761807483
Atomization enthalpy at 298.15 K (kcal/mol): -1592.651727486
Atomization free energy at 298.15 K (kcal/mol): -1464.418380809