Molecule SMILES: ON=C1C=C2NC3C2C13
Rotational constants A, B, C (GHz): 4.55555, 1.28026, 1.13363
Dipole moment mu (Debye): 1.9602
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1355
Electronic spatial extent r2 (Bohr^2): 1044.6243
Zero-point vibrational energy (Hartree): 0.112592
Internal energy at 0 K (Hartree): -416.625896
Internal energy at 298.15 K (Hartree): -416.619011
Enthalpy at 298.15 K (Hartree): -416.618067
Free energy at 298.15 K (Hartree): -416.657016
Heat capacity at 298.15 K (cal/mol K): 27.751
Atomization energy at 0 K (kcal/mol): -1450.377239425
Atomization energy at 298.15 K (kcal/mol): -1459.388896174
Atomization enthalpy at 298.15 K (kcal/mol): -1467.685820172
Atomization free energy at 298.15 K (kcal/mol): -1346.776131034