Molecule SMILES: CC(C)CC1C(C)C1O
Rotational constants A, B, C (GHz): 2.6568, 0.95283, 0.82762
Dipole moment mu (Debye): 1.4174
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1558.4723
Zero-point vibrational energy (Hartree): 0.226879
Internal energy at 0 K (Hartree): -389.484743
Internal energy at 298.15 K (Hartree): -389.473658
Enthalpy at 298.15 K (Hartree): -389.472713
Free energy at 298.15 K (Hartree): -389.520814
Heat capacity at 298.15 K (cal/mol K): 41.258
Atomization energy at 0 K (kcal/mol): -2285.14932458
Atomization energy at 298.15 K (kcal/mol): -2300.4122259871
Atomization enthalpy at 298.15 K (kcal/mol): -2314.638482526
Atomization free energy at 298.15 K (kcal/mol): -2118.416418226