Molecule SMILES: COC12CC1(O)CC2C
Rotational constants A, B, C (GHz): 1.95671, 1.71252, 1.17023
Dipole moment mu (Debye): 1.6507
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1165.9727
Zero-point vibrational energy (Hartree): 0.180267
Internal energy at 0 K (Hartree): -424.182312
Internal energy at 298.15 K (Hartree): -424.17261
Enthalpy at 298.15 K (Hartree): -424.171666
Free energy at 298.15 K (Hartree): -424.216518
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -1959.3805372661
Atomization energy at 298.15 K (kcal/mol): -1971.956445135
Atomization enthalpy at 298.15 K (kcal/mol): -1983.811345163
Atomization free energy at 298.15 K (kcal/mol): -1817.963226499