Molecule SMILES: CCCC1(CC)CO1
Rotational constants A, B, C (GHz): 3.63072, 1.13392, 0.97619
Dipole moment mu (Debye): 1.6443
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3485
Electronic spatial extent r2 (Bohr^2): 1313.9497
Zero-point vibrational energy (Hartree): 0.198583
Internal energy at 0 K (Hartree): -350.198407
Internal energy at 298.15 K (Hartree): -350.188704
Enthalpy at 298.15 K (Hartree): -350.18776
Free energy at 298.15 K (Hartree): -350.233224
Heat capacity at 298.15 K (cal/mol K): 35.221
Atomization energy at 0 K (kcal/mol): -2009.661578418
Atomization energy at 298.15 K (kcal/mol): -2023.125411522
Atomization enthalpy at 298.15 K (kcal/mol): -2035.573935064
Atomization free energy at 298.15 K (kcal/mol): -1864.6398559551