Molecule SMILES: COC1CC2CC12C=O
Rotational constants A, B, C (GHz): 3.09145, 1.13553, 0.96788
Dipole moment mu (Debye): 3.6506
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1271.3656
Zero-point vibrational energy (Hartree): 0.157613
Internal energy at 0 K (Hartree): -423.000337
Internal energy at 298.15 K (Hartree): -422.991354
Enthalpy at 298.15 K (Hartree): -422.99041
Free energy at 298.15 K (Hartree): -423.03432
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1845.5322069051
Atomization energy at 298.15 K (kcal/mol): -1856.7821882571
Atomization enthalpy at 298.15 K (kcal/mol): -1867.451096275
Atomization free energy at 298.15 K (kcal/mol): -1717.3459234031