Molecule SMILES: ON=C1C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.58898, 1.40402, 1.21399
Dipole moment mu (Debye): 1.5279
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1038.0076
Zero-point vibrational energy (Hartree): 0.137585
Internal energy at 0 K (Hartree): -417.904149
Internal energy at 298.15 K (Hartree): -417.897045
Enthalpy at 298.15 K (Hartree): -417.896101
Free energy at 298.15 K (Hartree): -417.935666
Heat capacity at 298.15 K (cal/mol K): 28.258
Atomization energy at 0 K (kcal/mol): -1624.6408812881
Atomization energy at 298.15 K (kcal/mol): -1635.2922190541
Atomization enthalpy at 298.15 K (kcal/mol): -1644.775135062
Atomization free energy at 298.15 K (kcal/mol): -1507.917932198