Molecule SMILES: ON=C1CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.93434, 1.30603, 1.17417
Dipole moment mu (Debye): 1.4751
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1061.2452
Zero-point vibrational energy (Hartree): 0.137793
Internal energy at 0 K (Hartree): -417.935708
Internal energy at 298.15 K (Hartree): -417.928648
Enthalpy at 298.15 K (Hartree): -417.927703
Free energy at 298.15 K (Hartree): -417.967141
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1644.444437819
Atomization energy at 298.15 K (kcal/mol): -1655.1233859811
Atomization enthalpy at 298.15 K (kcal/mol): -1664.60567448
Atomization free energy at 298.15 K (kcal/mol): -1527.668777973