Molecule SMILES: N=C1OC(C#C)C2CN12
Rotational constants A, B, C (GHz): 3.38823, 1.38423, 1.13045
Dipole moment mu (Debye): 3.9031
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1057.8476
Zero-point vibrational energy (Hartree): 0.112808
Internal energy at 0 K (Hartree): -416.753589
Internal energy at 298.15 K (Hartree): -416.74604
Enthalpy at 298.15 K (Hartree): -416.745096
Free energy at 298.15 K (Hartree): -416.78594
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1530.505746162
Atomization energy at 298.15 K (kcal/mol): -1539.100736935
Atomization enthalpy at 298.15 K (kcal/mol): -1547.397660933
Atomization free energy at 298.15 K (kcal/mol): -1427.67710135