Molecule SMILES: C1CC(C1)C1CCO1
Rotational constants A, B, C (GHz): 4.66177, 1.33786, 1.29648
Dipole moment mu (Debye): 1.585
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1046.1667
Zero-point vibrational energy (Hartree): 0.178382
Internal energy at 0 K (Hartree): -348.976191
Internal energy at 298.15 K (Hartree): -348.968442
Enthalpy at 298.15 K (Hartree): -348.967498
Free energy at 298.15 K (Hartree): -349.008882
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1870.561658388
Atomization energy at 298.15 K (kcal/mol): -1883.47453859
Atomization enthalpy at 298.15 K (kcal/mol): -1894.737070122
Atomization free energy at 298.15 K (kcal/mol): -1737.5768135631