Molecule SMILES: CCC1(C)C(O)CC1=O
Rotational constants A, B, C (GHz): 1.88671, 1.53327, 1.17998
Dipole moment mu (Debye): 2.8389
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1192.4223
Zero-point vibrational energy (Hartree): 0.179443
Internal energy at 0 K (Hartree): -424.239072
Internal energy at 298.15 K (Hartree): -424.228796
Enthalpy at 298.15 K (Hartree): -424.227852
Free energy at 298.15 K (Hartree): -424.274099
Heat capacity at 298.15 K (cal/mol K): 37.822
Atomization energy at 0 K (kcal/mol): -1994.9979481061
Atomization energy at 298.15 K (kcal/mol): -2007.2136658091
Atomization enthalpy at 298.15 K (kcal/mol): -2019.068565837
Atomization free energy at 298.15 K (kcal/mol): -1854.095822228