Molecule SMILES: CCCC(CCC)OC
Rotational constants A, B, C (GHz): 2.66137, 0.71282, 0.59005
Dipole moment mu (Debye): 0.9951
Isotropic polarizability alpha (Bohr^3): 93.91
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 2043.2607
Zero-point vibrational energy (Hartree): 0.249403
Internal energy at 0 K (Hartree): -390.697541
Internal energy at 298.15 K (Hartree): -390.685268
Enthalpy at 298.15 K (Hartree): -390.684324
Free energy at 298.15 K (Hartree): -390.735966
Heat capacity at 298.15 K (cal/mol K): 43.152
Atomization energy at 0 K (kcal/mol): -2418.3393648481
Atomization energy at 298.15 K (kcal/mol): -2434.6338910511
Atomization enthalpy at 298.15 K (kcal/mol): -2450.046767109
Atomization free energy at 298.15 K (kcal/mol): -2239.7126529081