Molecule SMILES: N=C1NC(CC#C)=NO1
Rotational constants A, B, C (GHz): 6.31078, 0.90509, 0.79542
Dipole moment mu (Debye): 3.6807
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1344.3677
Zero-point vibrational energy (Hartree): 0.099931
Internal energy at 0 K (Hartree): -432.823506
Internal energy at 298.15 K (Hartree): -432.815221
Enthalpy at 298.15 K (Hartree): -432.814277
Free energy at 298.15 K (Hartree): -432.857102
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1425.775121571
Atomization energy at 298.15 K (kcal/mol): -1433.0190854671
Atomization enthalpy at 298.15 K (kcal/mol): -1440.72301346
Atomization free energy at 298.15 K (kcal/mol): -1330.105099431