Molecule SMILES: ON=C1C2NC2C1C#C
Rotational constants A, B, C (GHz): 2.02364, 1.79787, 1.06745
Dipole moment mu (Debye): 2.2615
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1097.3678
Zero-point vibrational energy (Hartree): 0.110935
Internal energy at 0 K (Hartree): -416.66844
Internal energy at 298.15 K (Hartree): -416.660216
Enthalpy at 298.15 K (Hartree): -416.659272
Free energy at 298.15 K (Hartree): -416.701314
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1477.073982321
Atomization energy at 298.15 K (kcal/mol): -1485.245404519
Atomization enthalpy at 298.15 K (kcal/mol): -1493.542328517
Atomization free energy at 298.15 K (kcal/mol): -1374.5735247161