Molecule SMILES: CC1C(C)C1C(C)(C)O
Rotational constants A, B, C (GHz): 2.14327, 1.33223, 1.11982
Dipole moment mu (Debye): 1.5135
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1299.529
Zero-point vibrational energy (Hartree): 0.22575
Internal energy at 0 K (Hartree): -389.487599
Internal energy at 298.15 K (Hartree): -389.476265
Enthalpy at 298.15 K (Hartree): -389.475321
Free energy at 298.15 K (Hartree): -389.523146
Heat capacity at 298.15 K (cal/mol K): 42.766
Atomization energy at 0 K (kcal/mol): -2286.9414902841
Atomization energy at 298.15 K (kcal/mol): -2302.0481419501
Atomization enthalpy at 298.15 K (kcal/mol): -2316.275025998
Atomization free energy at 298.15 K (kcal/mol): -2119.8797692141