Molecule SMILES: ON=C1CC2NC12C#C
Rotational constants A, B, C (GHz): 2.65461, 1.35271, 0.98138
Dipole moment mu (Debye): 1.8949
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1169.2486
Zero-point vibrational energy (Hartree): 0.1108
Internal energy at 0 K (Hartree): -416.677272
Internal energy at 298.15 K (Hartree): -416.668995
Enthalpy at 298.15 K (Hartree): -416.668051
Free energy at 298.15 K (Hartree): -416.710086
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1482.616141809
Atomization energy at 298.15 K (kcal/mol): -1490.75430603
Atomization enthalpy at 298.15 K (kcal/mol): -1499.051230028
Atomization free energy at 298.15 K (kcal/mol): -1380.078033664