Molecule SMILES: OC1C2C3CC(O)C1C23
Rotational constants A, B, C (GHz): 2.47561, 1.93529, 1.50478
Dipole moment mu (Debye): 2.7962
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 941.9488
Zero-point vibrational energy (Hartree): 0.161691
Internal energy at 0 K (Hartree): -423.002472
Internal energy at 298.15 K (Hartree): -422.995171
Enthalpy at 298.15 K (Hartree): -422.994227
Free energy at 298.15 K (Hartree): -423.03374
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1846.8719386201
Atomization energy at 298.15 K (kcal/mol): -1859.1773901101
Atomization enthalpy at 298.15 K (kcal/mol): -1869.846298128
Atomization free energy at 298.15 K (kcal/mol): -1716.9819681831