Molecule SMILES: CC1OCC1C=O
Rotational constants A, B, C (GHz): 4.18575, 2.18268, 1.61203
Dipole moment mu (Debye): 1.3071
Isotropic polarizability alpha (Bohr^3): 57.6
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 768.2383
Zero-point vibrational energy (Hartree): 0.12377
Internal energy at 0 K (Hartree): -345.642285
Internal energy at 298.15 K (Hartree): -345.634995
Enthalpy at 298.15 K (Hartree): -345.634051
Free energy at 298.15 K (Hartree): -345.674429
Heat capacity at 298.15 K (cal/mol K): 25.238
Atomization energy at 0 K (kcal/mol): -1428.8900762471
Atomization energy at 298.15 K (kcal/mol): -1437.646964342
Atomization enthalpy at 298.15 K (kcal/mol): -1445.945143358
Atomization free energy at 298.15 K (kcal/mol): -1331.175002276