Molecule SMILES: CCCC1(CC1)CO
Rotational constants A, B, C (GHz): 2.64715, 1.34246, 1.03945
Dipole moment mu (Debye): 1.3423
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1245.6265
Zero-point vibrational energy (Hartree): 0.19897
Internal energy at 0 K (Hartree): -350.193938
Internal energy at 298.15 K (Hartree): -350.184169
Enthalpy at 298.15 K (Hartree): -350.183225
Free energy at 298.15 K (Hartree): -350.228944
Heat capacity at 298.15 K (cal/mol K): 35.613
Atomization energy at 0 K (kcal/mol): -2006.8572406971
Atomization energy at 298.15 K (kcal/mol): -2020.2796582071
Atomization enthalpy at 298.15 K (kcal/mol): -2032.728181749
Atomization free energy at 298.15 K (kcal/mol): -1861.9541174351