Molecule SMILES: CC1NC1C1=CCCC1
Rotational constants A, B, C (GHz): 3.29442, 1.00559, 0.96354
Dipole moment mu (Debye): 1.305
Isotropic polarizability alpha (Bohr^3): 89.96
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1375.4162
Zero-point vibrational energy (Hartree): 0.195602
Internal energy at 0 K (Hartree): -367.207394
Internal energy at 298.15 K (Hartree): -367.198381
Enthalpy at 298.15 K (Hartree): -367.197437
Free energy at 298.15 K (Hartree): -367.24166
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -2099.524632272
Atomization energy at 298.15 K (kcal/mol): -2113.422074095
Atomization enthalpy at 298.15 K (kcal/mol): -2125.869970128
Atomization free energy at 298.15 K (kcal/mol): -1951.663431584