Molecule SMILES: C1CC(C1)CCCO
Rotational constants A, B, C (GHz): 6.60216, 0.7411, 0.69765
Dipole moment mu (Debye): 1.3099
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1646.3477
Zero-point vibrational energy (Hartree): 0.20029
Internal energy at 0 K (Hartree): -350.19321
Internal energy at 298.15 K (Hartree): -350.183908
Enthalpy at 298.15 K (Hartree): -350.182964
Free energy at 298.15 K (Hartree): -350.227954
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -2006.4004141451
Atomization energy at 298.15 K (kcal/mol): -2020.115878358
Atomization enthalpy at 298.15 K (kcal/mol): -2032.5644019
Atomization free energy at 298.15 K (kcal/mol): -1861.332883525