Molecule SMILES: CC1C(=O)NC1(C)C=O
Rotational constants A, B, C (GHz): 2.17708, 1.46632, 1.12026
Dipole moment mu (Debye): 4.1948
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1153.5295
Zero-point vibrational energy (Hartree): 0.144963
Internal energy at 0 K (Hartree): -439.123142
Internal energy at 298.15 K (Hartree): -439.113587
Enthalpy at 298.15 K (Hartree): -439.112643
Free energy at 298.15 K (Hartree): -439.157611
Heat capacity at 298.15 K (cal/mol K): 34.449
Atomization energy at 0 K (kcal/mol): -1773.989278306
Atomization energy at 298.15 K (kcal/mol): -1783.991144257
Atomization enthalpy at 298.15 K (kcal/mol): -1794.06705627
Atomization free energy at 298.15 K (kcal/mol): -1652.485338145