Molecule SMILES: CC(C)(C)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.02492, 0.932, 0.89085
Dipole moment mu (Debye): 1.3469
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1485.6928
Zero-point vibrational energy (Hartree): 0.226825
Internal energy at 0 K (Hartree): -389.489617
Internal energy at 298.15 K (Hartree): -389.478968
Enthalpy at 298.15 K (Hartree): -389.478024
Free energy at 298.15 K (Hartree): -389.524853
Heat capacity at 298.15 K (cal/mol K): 41.025
Atomization energy at 0 K (kcal/mol): -2288.2078034461
Atomization energy at 298.15 K (kcal/mol): -2303.7442987771
Atomization enthalpy at 298.15 K (kcal/mol): -2317.971182825
Atomization free energy at 298.15 K (kcal/mol): -2120.9509270771