Molecule SMILES: O=C1C2OCC11CCC21
Rotational constants A, B, C (GHz): 2.52983, 1.95076, 1.60892
Dipole moment mu (Debye): 2.7841
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 902.6187
Zero-point vibrational energy (Hartree): 0.137231
Internal energy at 0 K (Hartree): -421.766911
Internal energy at 298.15 K (Hartree): -421.760051
Enthalpy at 298.15 K (Hartree): -421.759106
Free energy at 298.15 K (Hartree): -421.797935
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1699.397910985
Atomization energy at 298.15 K (kcal/mol): -1710.202988456
Atomization enthalpy at 298.15 K (kcal/mol): -1719.685276955
Atomization free energy at 298.15 K (kcal/mol): -1582.725790124