Molecule SMILES: CC1CC(C)(C)CCO1
Rotational constants A, B, C (GHz): 2.41863, 1.27434, 1.06107
Dipole moment mu (Debye): 1.1687
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1313.6521
Zero-point vibrational energy (Hartree): 0.228916
Internal energy at 0 K (Hartree): -389.519133
Internal energy at 298.15 K (Hartree): -389.509391
Enthalpy at 298.15 K (Hartree): -389.508447
Free energy at 298.15 K (Hartree): -389.552657
Heat capacity at 298.15 K (cal/mol K): 38.739
Atomization energy at 0 K (kcal/mol): -2306.7293590901
Atomization energy at 298.15 K (kcal/mol): -2322.8350050841
Atomization enthalpy at 298.15 K (kcal/mol): -2337.061889132
Atomization free energy at 298.15 K (kcal/mol): -2138.3981873131