Molecule SMILES: CCC1C(CO)C1OC
Rotational constants A, B, C (GHz): 2.18547, 1.13621, 0.88013
Dipole moment mu (Debye): 1.0625
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1447.1172
Zero-point vibrational energy (Hartree): 0.203828
Internal energy at 0 K (Hartree): -425.396119
Internal energy at 298.15 K (Hartree): -425.385258
Enthalpy at 298.15 K (Hartree): -425.384313
Free energy at 298.15 K (Hartree): -425.432365
Heat capacity at 298.15 K (cal/mol K): 38.964
Atomization energy at 0 K (kcal/mol): -2093.2037341151
Atomization energy at 298.15 K (kcal/mol): -2106.8294645411
Atomization enthalpy at 298.15 K (kcal/mol): -2119.8697290701
Atomization free energy at 298.15 K (kcal/mol): -1939.6955799361