Molecule SMILES: CC1(C=O)C2CC1OC2
Rotational constants A, B, C (GHz): 2.42427, 1.84765, 1.38277
Dipole moment mu (Debye): 2.9828
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 994.8423
Zero-point vibrational energy (Hartree): 0.159147
Internal energy at 0 K (Hartree): -423.007775
Internal energy at 298.15 K (Hartree): -422.999692
Enthalpy at 298.15 K (Hartree): -422.998747
Free energy at 298.15 K (Hartree): -423.04025
Heat capacity at 298.15 K (cal/mol K): 31.249
Atomization energy at 0 K (kcal/mol): -1850.1996188471
Atomization energy at 298.15 K (kcal/mol): -1862.014358299
Atomization enthalpy at 298.15 K (kcal/mol): -1872.682638808
Atomization free energy at 298.15 K (kcal/mol): -1721.067051773