Molecule SMILES: CC12NC1C1(CO1)C2=O
Rotational constants A, B, C (GHz): 2.9307, 1.48701, 1.18045
Dipole moment mu (Debye): 4.6478
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1061.8193
Zero-point vibrational energy (Hartree): 0.122666
Internal energy at 0 K (Hartree): -437.826425
Internal energy at 298.15 K (Hartree): -437.818267
Enthalpy at 298.15 K (Hartree): -437.817323
Free energy at 298.15 K (Hartree): -437.859121
Heat capacity at 298.15 K (cal/mol K): 30.346
Atomization energy at 0 K (kcal/mol): -1588.139310267
Atomization energy at 298.15 K (kcal/mol): -1597.240700803
Atomization enthalpy at 298.15 K (kcal/mol): -1606.130620806
Atomization free energy at 298.15 K (kcal/mol): -1478.8937584211