Molecule SMILES: CC1CC1OCC=O
Rotational constants A, B, C (GHz): 4.78336, 0.98442, 0.88833
Dipole moment mu (Debye): 2.7489
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1301.1347
Zero-point vibrational energy (Hartree): 0.150663
Internal energy at 0 K (Hartree): -384.921426
Internal energy at 298.15 K (Hartree): -384.912392
Enthalpy at 298.15 K (Hartree): -384.911447
Free energy at 298.15 K (Hartree): -384.956231
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1699.8628951541
Atomization energy at 298.15 K (kcal/mol): -1710.1916932941
Atomization enthalpy at 298.15 K (kcal/mol): -1720.267605307
Atomization free energy at 298.15 K (kcal/mol): -1581.319542455