Molecule SMILES: CCC1CC2C(O)C12O
Rotational constants A, B, C (GHz): 2.25311, 1.26933, 1.12617
Dipole moment mu (Debye): 1.2794
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1242.05
Zero-point vibrational energy (Hartree): 0.180858
Internal energy at 0 K (Hartree): -424.191863
Internal energy at 298.15 K (Hartree): -424.18214
Enthalpy at 298.15 K (Hartree): -424.181196
Free energy at 298.15 K (Hartree): -424.226063
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1965.3738757251
Atomization energy at 298.15 K (kcal/mol): -1977.9366059051
Atomization enthalpy at 298.15 K (kcal/mol): -1989.791505933
Atomization free energy at 298.15 K (kcal/mol): -1823.9527999041