Molecule SMILES: CC1(CC1)CCCO
Rotational constants A, B, C (GHz): 4.53864, 0.86551, 0.82054
Dipole moment mu (Debye): 1.3125
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1477.8756
Zero-point vibrational energy (Hartree): 0.198978
Internal energy at 0 K (Hartree): -350.193488
Internal energy at 298.15 K (Hartree): -350.183767
Enthalpy at 298.15 K (Hartree): -350.182823
Free energy at 298.15 K (Hartree): -350.228257
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -2006.5748616471
Atomization energy at 298.15 K (kcal/mol): -2020.0273995891
Atomization enthalpy at 298.15 K (kcal/mol): -2032.475923131
Atomization free energy at 298.15 K (kcal/mol): -1861.523018752