Molecule SMILES: CC(C=O)C1OCC1C
Rotational constants A, B, C (GHz): 2.24424, 1.34466, 0.93714
Dipole moment mu (Debye): 1.4422
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1298.6394
Zero-point vibrational energy (Hartree): 0.180313
Internal energy at 0 K (Hartree): -424.221077
Internal energy at 298.15 K (Hartree): -424.211084
Enthalpy at 298.15 K (Hartree): -424.210139
Free energy at 298.15 K (Hartree): -424.256869
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -1983.705923651
Atomization energy at 298.15 K (kcal/mol): -1996.0992264011
Atomization enthalpy at 298.15 K (kcal/mol): -2007.9534989201
Atomization free energy at 298.15 K (kcal/mol): -1843.283842158