Molecule SMILES: CC1CC1(O)CC=O
Rotational constants A, B, C (GHz): 4.73588, 1.12159, 1.04614
Dipole moment mu (Debye): 1.9409
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1164.3166
Zero-point vibrational energy (Hartree): 0.150456
Internal energy at 0 K (Hartree): -384.934744
Internal energy at 298.15 K (Hartree): -384.925528
Enthalpy at 298.15 K (Hartree): -384.924584
Free energy at 298.15 K (Hartree): -384.969066
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1708.2200600161
Atomization energy at 298.15 K (kcal/mol): -1718.434651518
Atomization enthalpy at 298.15 K (kcal/mol): -1728.51119104
Atomization free energy at 298.15 K (kcal/mol): -1589.37362047