Molecule SMILES: OC1C2C3CC1C23O
Rotational constants A, B, C (GHz): 4.02538, 1.87614, 1.68085
Dipole moment mu (Debye): 1.8581
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 808.0019
Zero-point vibrational energy (Hartree): 0.130954
Internal energy at 0 K (Hartree): -383.676521
Internal energy at 298.15 K (Hartree): -383.669711
Enthalpy at 298.15 K (Hartree): -383.668767
Free energy at 298.15 K (Hartree): -383.706998
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1546.525423423
Atomization energy at 298.15 K (kcal/mol): -1556.472696091
Atomization enthalpy at 298.15 K (kcal/mol): -1565.363243603
Atomization free energy at 298.15 K (kcal/mol): -1438.6371735441