Molecule SMILES: CCCCN1CC1CO
Rotational constants A, B, C (GHz): 3.37477, 0.67868, 0.62142
Dipole moment mu (Debye): 2.1775
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1924.1634
Zero-point vibrational energy (Hartree): 0.215882
Internal energy at 0 K (Hartree): -405.514116
Internal energy at 298.15 K (Hartree): -405.503169
Enthalpy at 298.15 K (Hartree): -405.502224
Free energy at 298.15 K (Hartree): -405.551069
Heat capacity at 298.15 K (cal/mol K): 39.166
Atomization energy at 0 K (kcal/mol): -2154.976975093
Atomization energy at 298.15 K (kcal/mol): -2169.4372924891
Atomization enthalpy at 298.15 K (kcal/mol): -2183.070553023
Atomization free energy at 298.15 K (kcal/mol): -1995.174905644