Molecule SMILES: CC(O)C1OC2CCC12
Rotational constants A, B, C (GHz): 2.97014, 1.24144, 1.05299
Dipole moment mu (Debye): 1.0665
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1228.2827
Zero-point vibrational energy (Hartree): 0.181977
Internal energy at 0 K (Hartree): -424.191783
Internal energy at 298.15 K (Hartree): -424.182778
Enthalpy at 298.15 K (Hartree): -424.181834
Free energy at 298.15 K (Hartree): -424.225883
Heat capacity at 298.15 K (cal/mol K): 34.196
Atomization energy at 0 K (kcal/mol): -1965.323675005
Atomization energy at 298.15 K (kcal/mol): -1978.336956647
Atomization enthalpy at 298.15 K (kcal/mol): -1990.191856675
Atomization free energy at 298.15 K (kcal/mol): -1823.839848284