Molecule SMILES: ON=C1C2C3C1CCN23
Rotational constants A, B, C (GHz): 3.32701, 1.47195, 1.26906
Dipole moment mu (Debye): 1.2144
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1012.559
Zero-point vibrational energy (Hartree): 0.137668
Internal energy at 0 K (Hartree): -417.925783
Internal energy at 298.15 K (Hartree): -417.918631
Enthalpy at 298.15 K (Hartree): -417.917686
Free energy at 298.15 K (Hartree): -417.957355
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1638.2164109941
Atomization energy at 298.15 K (kcal/mol): -1648.837628328
Atomization enthalpy at 298.15 K (kcal/mol): -1658.319916827
Atomization free energy at 298.15 K (kcal/mol): -1521.5279748991