Molecule SMILES: OC1CC(=O)C1C1CO1
Rotational constants A, B, C (GHz): 2.19327, 1.77311, 1.16779
Dipole moment mu (Debye): 1.9195
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1058.1995
Zero-point vibrational energy (Hartree): 0.134435
Internal energy at 0 K (Hartree): -458.93825
Internal energy at 298.15 K (Hartree): -458.92989
Enthalpy at 298.15 K (Hartree): -458.928946
Free energy at 298.15 K (Hartree): -458.971999
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -1670.2388227731
Atomization energy at 298.15 K (kcal/mol): -1680.102009235
Atomization enthalpy at 298.15 K (kcal/mol): -1689.584925243
Atomization free energy at 298.15 K (kcal/mol): -1555.020640265