Molecule SMILES: C1CC(C1)CCCCO
Rotational constants A, B, C (GHz): 6.18805, 0.48143, 0.4636
Dipole moment mu (Debye): 1.3732
Isotropic polarizability alpha (Bohr^3): 90.45
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 2404.3797
Zero-point vibrational energy (Hartree): 0.228686
Internal energy at 0 K (Hartree): -389.481653
Internal energy at 298.15 K (Hartree): -389.470998
Enthalpy at 298.15 K (Hartree): -389.470054
Free energy at 298.15 K (Hartree): -389.518609
Heat capacity at 298.15 K (cal/mol K): 38.478
Atomization energy at 0 K (kcal/mol): -2283.21032177
Atomization energy at 298.15 K (kcal/mol): -2298.743052047
Atomization enthalpy at 298.15 K (kcal/mol): -2312.969936095
Atomization free energy at 298.15 K (kcal/mol): -2117.032760881