Molecule SMILES: CC1C2N(C=O)C1C2=O
Rotational constants A, B, C (GHz): 2.69914, 1.42003, 1.09262
Dipole moment mu (Debye): 3.4845
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1101.5312
Zero-point vibrational energy (Hartree): 0.122614
Internal energy at 0 K (Hartree): -437.841218
Internal energy at 298.15 K (Hartree): -437.83304
Enthalpy at 298.15 K (Hartree): -437.832096
Free energy at 298.15 K (Hartree): -437.874161
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1597.4220509041
Atomization energy at 298.15 K (kcal/mol): -1606.51089126
Atomization enthalpy at 298.15 K (kcal/mol): -1615.400811263
Atomization free energy at 298.15 K (kcal/mol): -1488.331493781