Molecule SMILES: CC1C2CC(C=O)C12O
Rotational constants A, B, C (GHz): 1.99457, 1.5598, 1.44413
Dipole moment mu (Debye): 1.5502
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1067.2703
Zero-point vibrational energy (Hartree): 0.157046
Internal energy at 0 K (Hartree): -423.001689
Internal energy at 298.15 K (Hartree): -422.992528
Enthalpy at 298.15 K (Hartree): -422.991583
Free energy at 298.15 K (Hartree): -423.035533
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1846.3805990731
Atomization energy at 298.15 K (kcal/mol): -1857.5188838231
Atomization enthalpy at 298.15 K (kcal/mol): -1868.187164332
Atomization free energy at 298.15 K (kcal/mol): -1718.1070918201