Molecule SMILES: CC1OCC=CC1CO
Rotational constants A, B, C (GHz): 2.08499, 1.53219, 1.02687
Dipole moment mu (Debye): 1.7439
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1226.9804
Zero-point vibrational energy (Hartree): 0.182933
Internal energy at 0 K (Hartree): -424.227797
Internal energy at 298.15 K (Hartree): -424.218702
Enthalpy at 298.15 K (Hartree): -424.217758
Free energy at 298.15 K (Hartree): -424.261455
Heat capacity at 298.15 K (cal/mol K): 34.722
Atomization energy at 0 K (kcal/mol): -1987.9227841311
Atomization energy at 298.15 K (kcal/mol): -2000.879589963
Atomization enthalpy at 298.15 K (kcal/mol): -2012.734489991
Atomization free energy at 298.15 K (kcal/mol): -1846.161598432