Molecule SMILES: ON=C1C2NC1C2C#C
Rotational constants A, B, C (GHz): 2.17433, 1.6194, 1.08143
Dipole moment mu (Debye): 1.7233
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1102.4055
Zero-point vibrational energy (Hartree): 0.111176
Internal energy at 0 K (Hartree): -416.634557
Internal energy at 298.15 K (Hartree): -416.626529
Enthalpy at 298.15 K (Hartree): -416.625584
Free energy at 298.15 K (Hartree): -416.66723
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1455.812094874
Atomization energy at 298.15 K (kcal/mol): -1464.106508836
Atomization enthalpy at 298.15 K (kcal/mol): -1472.402805325
Atomization free energy at 298.15 K (kcal/mol): -1353.18550796