Molecule SMILES: CC1OCC2CC12C=O
Rotational constants A, B, C (GHz): 2.55752, 1.49961, 1.13995
Dipole moment mu (Debye): 1.5953
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1116.0038
Zero-point vibrational energy (Hartree): 0.158846
Internal energy at 0 K (Hartree): -423.037857
Internal energy at 298.15 K (Hartree): -423.029396
Enthalpy at 298.15 K (Hartree): -423.028452
Free energy at 298.15 K (Hartree): -423.070861
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1869.076344585
Atomization energy at 298.15 K (kcal/mol): -1880.6538856351
Atomization enthalpy at 298.15 K (kcal/mol): -1891.322793653
Atomization free energy at 298.15 K (kcal/mol): -1740.275729772