Molecule SMILES: CC(=O)CCC1(CC1)O
Rotational constants A, B, C (GHz): 3.66754, 0.74644, 0.70182
Dipole moment mu (Debye): 3.016
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1689.2056
Zero-point vibrational energy (Hartree): 0.178325
Internal energy at 0 K (Hartree): -424.233968
Internal energy at 298.15 K (Hartree): -424.223195
Enthalpy at 298.15 K (Hartree): -424.222251
Free energy at 298.15 K (Hartree): -424.27137
Heat capacity at 298.15 K (cal/mol K): 38.146
Atomization energy at 0 K (kcal/mol): -1991.7951421701
Atomization energy at 298.15 K (kcal/mol): -2003.6989879001
Atomization enthalpy at 298.15 K (kcal/mol): -2015.553887928
Atomization free energy at 298.15 K (kcal/mol): -1852.383350167