Molecule SMILES: CC1C(O)CCC1CO
Rotational constants A, B, C (GHz): 3.08052, 1.02738, 0.87391
Dipole moment mu (Debye): 0.4443
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1396.1704
Zero-point vibrational energy (Hartree): 0.205714
Internal energy at 0 K (Hartree): -425.433472
Internal energy at 298.15 K (Hartree): -425.423328
Enthalpy at 298.15 K (Hartree): -425.422384
Free energy at 298.15 K (Hartree): -425.468435
Heat capacity at 298.15 K (cal/mol K): 37.904
Atomization energy at 0 K (kcal/mol): -2116.6430777921
Atomization energy at 298.15 K (kcal/mol): -2130.7187321711
Atomization enthalpy at 298.15 K (kcal/mol): -2143.759624209
Atomization free energy at 298.15 K (kcal/mol): -1962.329829566