Molecule SMILES: CC(OC1CC1)C(C)=O
Rotational constants A, B, C (GHz): 3.3215, 0.94315, 0.77532
Dipole moment mu (Debye): 2.6509
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1500.5751
Zero-point vibrational energy (Hartree): 0.17866
Internal energy at 0 K (Hartree): -424.224369
Internal energy at 298.15 K (Hartree): -424.213984
Enthalpy at 298.15 K (Hartree): -424.213039
Free energy at 298.15 K (Hartree): -424.26119
Heat capacity at 298.15 K (cal/mol K): 37.198
Atomization energy at 0 K (kcal/mol): -1985.7716832791
Atomization energy at 298.15 K (kcal/mol): -1997.919002501
Atomization enthalpy at 298.15 K (kcal/mol): -2009.77327502
Atomization free energy at 298.15 K (kcal/mol): -1845.995308547