Molecule SMILES: CCC1CC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.45082, 1.10377, 0.9725
Dipole moment mu (Debye): 1.3862
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1417.7625
Zero-point vibrational energy (Hartree): 0.227149
Internal energy at 0 K (Hartree): -389.493161
Internal energy at 298.15 K (Hartree): -389.482393
Enthalpy at 298.15 K (Hartree): -389.481448
Free energy at 298.15 K (Hartree): -389.528311
Heat capacity at 298.15 K (cal/mol K): 40.966
Atomization energy at 0 K (kcal/mol): -2290.4316953421
Atomization energy at 298.15 K (kcal/mol): -2305.8935171021
Atomization enthalpy at 298.15 K (kcal/mol): -2320.119773641
Atomization free energy at 298.15 K (kcal/mol): -2123.120853199