Molecule SMILES: OCCC12CC1CC2O
Rotational constants A, B, C (GHz): 2.91874, 1.01332, 0.87286
Dipole moment mu (Debye): 1.4078
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1396.0961
Zero-point vibrational energy (Hartree): 0.181707
Internal energy at 0 K (Hartree): -424.189336
Internal energy at 298.15 K (Hartree): -424.179766
Enthalpy at 298.15 K (Hartree): -424.178822
Free energy at 298.15 K (Hartree): -424.224046
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -1963.7881604821
Atomization energy at 298.15 K (kcal/mol): -1976.446899539
Atomization enthalpy at 298.15 K (kcal/mol): -1988.301799567
Atomization free energy at 298.15 K (kcal/mol): -1822.687114251