Molecule SMILES: CC1CC(NC1=O)C=O
Rotational constants A, B, C (GHz): 2.75037, 1.27626, 1.02786
Dipole moment mu (Debye): 4.483
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1195.7012
Zero-point vibrational energy (Hartree): 0.14749
Internal energy at 0 K (Hartree): -439.146956
Internal energy at 298.15 K (Hartree): -439.138147
Enthalpy at 298.15 K (Hartree): -439.137203
Free energy at 298.15 K (Hartree): -439.181088
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1788.932777632
Atomization energy at 298.15 K (kcal/mol): -1799.4027652971
Atomization enthalpy at 298.15 K (kcal/mol): -1809.47867731
Atomization free energy at 298.15 K (kcal/mol): -1667.217366938