Molecule SMILES: OC1C2CC1(O)CC2O
Rotational constants A, B, C (GHz): 2.56164, 1.5225, 1.26941
Dipole moment mu (Debye): 1.3338
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1053.1987
Zero-point vibrational energy (Hartree): 0.159472
Internal energy at 0 K (Hartree): -460.143816
Internal energy at 298.15 K (Hartree): -460.135463
Enthalpy at 298.15 K (Hartree): -460.134519
Free energy at 298.15 K (Hartree): -460.176023
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1798.8907179531
Atomization energy at 298.15 K (kcal/mol): -1810.5354024661
Atomization enthalpy at 298.15 K (kcal/mol): -1821.2043104841
Atomization free energy at 298.15 K (kcal/mol): -1669.3339547951