Molecule SMILES: C1C2CC3C1C21COC31
Rotational constants A, B, C (GHz): 3.38571, 1.83761, 1.58782
Dipole moment mu (Debye): 1.8559
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 900.1523
Zero-point vibrational energy (Hartree): 0.162751
Internal energy at 0 K (Hartree): -385.800727
Internal energy at 298.15 K (Hartree): -385.794676
Enthalpy at 298.15 K (Hartree): -385.793731
Free energy at 298.15 K (Hartree): -385.830701
Heat capacity at 298.15 K (cal/mol K): 26.665
Atomization energy at 0 K (kcal/mol): -1856.9509881781
Atomization energy at 298.15 K (kcal/mol): -1870.0414534271
Atomization enthalpy at 298.15 K (kcal/mol): -1880.709733936
Atomization free energy at 298.15 K (kcal/mol): -1726.5050447671