Molecule SMILES: CC1OC2(CC12C)C=O
Rotational constants A, B, C (GHz): 2.54813, 1.35521, 1.0906
Dipole moment mu (Debye): 4.6348
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1186.6044
Zero-point vibrational energy (Hartree): 0.156429
Internal energy at 0 K (Hartree): -423.005674
Internal energy at 298.15 K (Hartree): -422.996483
Enthalpy at 298.15 K (Hartree): -422.995539
Free energy at 298.15 K (Hartree): -423.039392
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1848.8812224381
Atomization energy at 298.15 K (kcal/mol): -1860.000681918
Atomization enthalpy at 298.15 K (kcal/mol): -1870.669589936
Atomization free energy at 298.15 K (kcal/mol): -1720.5286490511