Molecule SMILES: CC(O)C12CCC1OC2
Rotational constants A, B, C (GHz): 2.63478, 1.38277, 1.1774
Dipole moment mu (Debye): 2.6898
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1154.009
Zero-point vibrational energy (Hartree): 0.18166
Internal energy at 0 K (Hartree): -424.191686
Internal energy at 298.15 K (Hartree): -424.182561
Enthalpy at 298.15 K (Hartree): -424.181616
Free energy at 298.15 K (Hartree): -424.225566
Heat capacity at 298.15 K (cal/mol K): 34.555
Atomization energy at 0 K (kcal/mol): -1965.2628066321
Atomization energy at 298.15 K (kcal/mol): -1978.2007871941
Atomization enthalpy at 298.15 K (kcal/mol): -1990.055059713
Atomization free energy at 298.15 K (kcal/mol): -1823.640927931