Molecule SMILES: CC12CC1C(C2)OC=O
Rotational constants A, B, C (GHz): 4.34248, 0.84185, 0.80228
Dipole moment mu (Debye): 4.0965
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1472.8302
Zero-point vibrational energy (Hartree): 0.157771
Internal energy at 0 K (Hartree): -423.024687
Internal energy at 298.15 K (Hartree): -423.015788
Enthalpy at 298.15 K (Hartree): -423.014844
Free energy at 298.15 K (Hartree): -423.059604
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1860.812051055
Atomization energy at 298.15 K (kcal/mol): -1872.1147431631
Atomization enthalpy at 298.15 K (kcal/mol): -1882.783651181
Atomization free energy at 298.15 K (kcal/mol): -1733.2118609591