Molecule SMILES: CCCCC1CO1
Rotational constants A, B, C (GHz): 9.22174, 0.98589, 0.94687
Dipole moment mu (Debye): 1.7189
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3547
Electronic spatial extent r2 (Bohr^2): 1262.5809
Zero-point vibrational energy (Hartree): 0.170556
Internal energy at 0 K (Hartree): -310.905322
Internal energy at 298.15 K (Hartree): -310.896963
Enthalpy at 298.15 K (Hartree): -310.896019
Free energy at 298.15 K (Hartree): -310.93867
Heat capacity at 298.15 K (cal/mol K): 29.355
Atomization energy at 0 K (kcal/mol): -1729.9387740151
Atomization energy at 298.15 K (kcal/mol): -1741.5796934741
Atomization enthalpy at 298.15 K (kcal/mol): -1752.24985651
Atomization free energy at 298.15 K (kcal/mol): -1606.493321008