Molecule SMILES: OC1C2CCC1(O)C2O
Rotational constants A, B, C (GHz): 2.11868, 1.64998, 1.53386
Dipole moment mu (Debye): 2.6881
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1006.1857
Zero-point vibrational energy (Hartree): 0.159534
Internal energy at 0 K (Hartree): -460.144626
Internal energy at 298.15 K (Hartree): -460.136129
Enthalpy at 298.15 K (Hartree): -460.135185
Free energy at 298.15 K (Hartree): -460.176904
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1799.3990002431
Atomization energy at 298.15 K (kcal/mol): -1810.95332346
Atomization enthalpy at 298.15 K (kcal/mol): -1821.622231478
Atomization free energy at 298.15 K (kcal/mol): -1669.886790224