Molecule SMILES: C1CC(=O)C=C1NC=O
Rotational constants A, B, C (GHz): 4.88102, 0.93525, 0.79244
Dipole moment mu (Debye): 3.8304
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1351.0367
Zero-point vibrational energy (Hartree): 0.125251
Internal energy at 0 K (Hartree): -437.958893
Internal energy at 298.15 K (Hartree): -437.950802
Enthalpy at 298.15 K (Hartree): -437.949858
Free energy at 298.15 K (Hartree): -437.99228
Heat capacity at 298.15 K (cal/mol K): 29.459
Atomization energy at 0 K (kcal/mol): -1671.264172479
Atomization energy at 298.15 K (kcal/mol): -1680.4076061181
Atomization enthalpy at 298.15 K (kcal/mol): -1689.297526121
Atomization free energy at 298.15 K (kcal/mol): -1562.452229352