Molecule SMILES: CCCC1CN1CCO
Rotational constants A, B, C (GHz): 4.3636, 0.62316, 0.58854
Dipole moment mu (Debye): 2.1163
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1993.594
Zero-point vibrational energy (Hartree): 0.216129
Internal energy at 0 K (Hartree): -405.516844
Internal energy at 298.15 K (Hartree): -405.506015
Enthalpy at 298.15 K (Hartree): -405.505071
Free energy at 298.15 K (Hartree): -405.554178
Heat capacity at 298.15 K (cal/mol K): 38.905
Atomization energy at 0 K (kcal/mol): -2156.688819645
Atomization energy at 298.15 K (kcal/mol): -2171.2231831031
Atomization enthalpy at 298.15 K (kcal/mol): -2184.857071146
Atomization free energy at 298.15 K (kcal/mol): -1997.125831125