Molecule SMILES: O=CCC12C3CC1OC23
Rotational constants A, B, C (GHz): 3.75576, 1.08156, 1.03763
Dipole moment mu (Debye): 2.8076
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1188.9547
Zero-point vibrational energy (Hartree): 0.134996
Internal energy at 0 K (Hartree): -421.761416
Internal energy at 298.15 K (Hartree): -421.753669
Enthalpy at 298.15 K (Hartree): -421.752725
Free energy at 298.15 K (Hartree): -421.794853
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1695.9497490301
Atomization energy at 298.15 K (kcal/mol): -1706.1982260181
Atomization enthalpy at 298.15 K (kcal/mol): -1715.681142026
Atomization free energy at 298.15 K (kcal/mol): -1580.7918073861