Molecule SMILES: CC1C2C3CC3(C)C12O
Rotational constants A, B, C (GHz): 2.09185, 1.64227, 1.47371
Dipole moment mu (Debye): 1.4666
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1076.3602
Zero-point vibrational energy (Hartree): 0.181374
Internal energy at 0 K (Hartree): -387.048787
Internal energy at 298.15 K (Hartree): -387.039697
Enthalpy at 298.15 K (Hartree): -387.038753
Free energy at 298.15 K (Hartree): -387.081692
Heat capacity at 298.15 K (cal/mol K): 35.634
Atomization energy at 0 K (kcal/mol): -2012.2682508041
Atomization energy at 298.15 K (kcal/mol): -2025.2288216901
Atomization enthalpy at 298.15 K (kcal/mol): -2037.083721718
Atomization free energy at 298.15 K (kcal/mol): -1870.2905745