Molecule SMILES: CCC1C(CO)C1(C)O
Rotational constants A, B, C (GHz): 1.77148, 1.25309, 0.92339
Dipole moment mu (Debye): 1.1833
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1414.9453
Zero-point vibrational energy (Hartree): 0.202642
Internal energy at 0 K (Hartree): -425.409749
Internal energy at 298.15 K (Hartree): -425.398547
Enthalpy at 298.15 K (Hartree): -425.397603
Free energy at 298.15 K (Hartree): -425.446433
Heat capacity at 298.15 K (cal/mol K): 40.854
Atomization energy at 0 K (kcal/mol): -2101.756681785
Atomization energy at 298.15 K (kcal/mol): -2115.1684316421
Atomization enthalpy at 298.15 K (kcal/mol): -2128.20932368
Atomization free energy at 298.15 K (kcal/mol): -1948.5233765481