Molecule SMILES: CC1C2(C)COC12C=O
Rotational constants A, B, C (GHz): 2.1357, 1.42927, 1.25752
Dipole moment mu (Debye): 4.6223
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1144.0293
Zero-point vibrational energy (Hartree): 0.156806
Internal energy at 0 K (Hartree): -423.001145
Internal energy at 298.15 K (Hartree): -422.991925
Enthalpy at 298.15 K (Hartree): -422.990981
Free energy at 298.15 K (Hartree): -423.034906
Heat capacity at 298.15 K (cal/mol K): 33.908
Atomization energy at 0 K (kcal/mol): -1846.0392341771
Atomization energy at 298.15 K (kcal/mol): -1857.140495896
Atomization enthalpy at 298.15 K (kcal/mol): -1867.809403914
Atomization free energy at 298.15 K (kcal/mol): -1717.713643677