Molecule SMILES: CC1(CC=O)CN1C=O
Rotational constants A, B, C (GHz): 3.27376, 0.90671, 0.86586
Dipole moment mu (Debye): 2.0483
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1379.7651
Zero-point vibrational energy (Hartree): 0.144373
Internal energy at 0 K (Hartree): -439.0904
Internal energy at 298.15 K (Hartree): -439.080736
Enthalpy at 298.15 K (Hartree): -439.079792
Free energy at 298.15 K (Hartree): -439.125985
Heat capacity at 298.15 K (cal/mol K): 33.748
Atomization energy at 0 K (kcal/mol): -1753.4433786281
Atomization energy at 298.15 K (kcal/mol): -1763.376846098
Atomization enthalpy at 298.15 K (kcal/mol): -1773.452758111
Atomization free energy at 298.15 K (kcal/mol): -1632.6397385111