Molecule SMILES: CC1CC(C)CC(O)C1
Rotational constants A, B, C (GHz): 1.59321, 1.57701, 0.84532
Dipole moment mu (Debye): 1.4601
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1456.5976
Zero-point vibrational energy (Hartree): 0.229582
Internal energy at 0 K (Hartree): -389.526178
Internal energy at 298.15 K (Hartree): -389.516329
Enthalpy at 298.15 K (Hartree): -389.515385
Free energy at 298.15 K (Hartree): -389.560102
Heat capacity at 298.15 K (cal/mol K): 38.755
Atomization energy at 0 K (kcal/mol): -2311.1501599951
Atomization energy at 298.15 K (kcal/mol): -2327.1886625261
Atomization enthalpy at 298.15 K (kcal/mol): -2341.415546574
Atomization free energy at 298.15 K (kcal/mol): -2143.069991818