Molecule SMILES: CC1C(NC1=O)C(C)=O
Rotational constants A, B, C (GHz): 2.64892, 1.22902, 0.93447
Dipole moment mu (Debye): 4.5595
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1270.1505
Zero-point vibrational energy (Hartree): 0.145189
Internal energy at 0 K (Hartree): -439.132488
Internal energy at 298.15 K (Hartree): -439.122756
Enthalpy at 298.15 K (Hartree): -439.121812
Free energy at 298.15 K (Hartree): -439.168013
Heat capacity at 298.15 K (cal/mol K): 34.126
Atomization energy at 0 K (kcal/mol): -1779.8539774201
Atomization energy at 298.15 K (kcal/mol): -1789.744774278
Atomization enthalpy at 298.15 K (kcal/mol): -1799.820686291
Atomization free energy at 298.15 K (kcal/mol): -1659.012686763