Molecule SMILES: CC1CC(C)C(C)CO1
Rotational constants A, B, C (GHz): 2.2987, 1.32705, 1.0185
Dipole moment mu (Debye): 1.1823
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1331.1472
Zero-point vibrational energy (Hartree): 0.229465
Internal energy at 0 K (Hartree): -389.518831
Internal energy at 298.15 K (Hartree): -389.509067
Enthalpy at 298.15 K (Hartree): -389.508122
Free energy at 298.15 K (Hartree): -389.552639
Heat capacity at 298.15 K (cal/mol K): 38.247
Atomization energy at 0 K (kcal/mol): -2306.539851372
Atomization energy at 298.15 K (kcal/mol): -2322.6316921681
Atomization enthalpy at 298.15 K (kcal/mol): -2336.857948707
Atomization free energy at 298.15 K (kcal/mol): -2138.3868921511