Molecule SMILES: CC1(C=O)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.32015, 1.51143, 1.42525
Dipole moment mu (Debye): 2.8893
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1047.7608
Zero-point vibrational energy (Hartree): 0.157291
Internal energy at 0 K (Hartree): -422.981521
Internal energy at 298.15 K (Hartree): -422.972613
Enthalpy at 298.15 K (Hartree): -422.971669
Free energy at 298.15 K (Hartree): -423.014926
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -1833.7249975611
Atomization energy at 298.15 K (kcal/mol): -1845.0220420881
Atomization enthalpy at 298.15 K (kcal/mol): -1855.690950106
Atomization free energy at 298.15 K (kcal/mol): -1705.176013857