Molecule SMILES: CC1C(C)C(C)(C)C1O
Rotational constants A, B, C (GHz): 1.76494, 1.67409, 1.15893
Dipole moment mu (Debye): 1.4838
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1249.1103
Zero-point vibrational energy (Hartree): 0.226874
Internal energy at 0 K (Hartree): -389.492688
Internal energy at 298.15 K (Hartree): -389.481843
Enthalpy at 298.15 K (Hartree): -389.480899
Free energy at 298.15 K (Hartree): -389.527242
Heat capacity at 298.15 K (cal/mol K): 41.747
Atomization energy at 0 K (kcal/mol): -2290.1348835851
Atomization energy at 298.15 K (kcal/mol): -2305.5483871521
Atomization enthalpy at 298.15 K (kcal/mol): -2319.7752712
Atomization free energy at 298.15 K (kcal/mol): -2122.4500460781