Molecule SMILES: CC(C)C1(CC1)CCO
Rotational constants A, B, C (GHz): 2.25305, 0.98589, 0.85911
Dipole moment mu (Debye): 1.4281
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1532.0606
Zero-point vibrational energy (Hartree): 0.227149
Internal energy at 0 K (Hartree): -389.477552
Internal energy at 298.15 K (Hartree): -389.466541
Enthalpy at 298.15 K (Hartree): -389.465597
Free energy at 298.15 K (Hartree): -389.513897
Heat capacity at 298.15 K (cal/mol K): 41.08
Atomization energy at 0 K (kcal/mol): -2280.6369073611
Atomization energy at 298.15 K (kcal/mol): -2295.9462444341
Atomization enthalpy at 298.15 K (kcal/mol): -2310.173128482
Atomization free energy at 298.15 K (kcal/mol): -2114.0759384731