Molecule SMILES: COC1(C)C2CC1C2=O
Rotational constants A, B, C (GHz): 3.25689, 1.34535, 1.14619
Dipole moment mu (Debye): 2.9671
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1116.5345
Zero-point vibrational energy (Hartree): 0.157477
Internal energy at 0 K (Hartree): -422.981498
Internal energy at 298.15 K (Hartree): -422.972734
Enthalpy at 298.15 K (Hartree): -422.97179
Free energy at 298.15 K (Hartree): -423.014787
Heat capacity at 298.15 K (cal/mol K): 33.228
Atomization energy at 0 K (kcal/mol): -1833.7105648541
Atomization energy at 298.15 K (kcal/mol): -1845.097970677
Atomization enthalpy at 298.15 K (kcal/mol): -1855.766878695
Atomization free energy at 298.15 K (kcal/mol): -1705.088790106