Molecule SMILES: CC1CCC(C=O)C1O
Rotational constants A, B, C (GHz): 1.92623, 1.71166, 1.33271
Dipole moment mu (Debye): 2.9774
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1100.9034
Zero-point vibrational energy (Hartree): 0.182874
Internal energy at 0 K (Hartree): -424.252926
Internal energy at 298.15 K (Hartree): -424.243903
Enthalpy at 298.15 K (Hartree): -424.242959
Free energy at 298.15 K (Hartree): -424.286871
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -2003.6914577921
Atomization energy at 298.15 K (kcal/mol): -2016.6934442721
Atomization enthalpy at 298.15 K (kcal/mol): -2028.5483443
Atomization free energy at 298.15 K (kcal/mol): -1862.1103671761