Molecule SMILES: N=C1ON=CN1CC#C
Rotational constants A, B, C (GHz): 3.49936, 1.22929, 0.92061
Dipole moment mu (Debye): 3.4665
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1176.6208
Zero-point vibrational energy (Hartree): 0.100375
Internal energy at 0 K (Hartree): -432.815034
Internal energy at 298.15 K (Hartree): -432.80691
Enthalpy at 298.15 K (Hartree): -432.805966
Free energy at 298.15 K (Hartree): -432.849353
Heat capacity at 298.15 K (cal/mol K): 29.101
Atomization energy at 0 K (kcal/mol): -1420.458865323
Atomization energy at 298.15 K (kcal/mol): -1427.803858168
Atomization enthalpy at 298.15 K (kcal/mol): -1435.507786161
Atomization free energy at 298.15 K (kcal/mol): -1325.24253219