Molecule SMILES: N=C1NC(=CCO1)C#C
Rotational constants A, B, C (GHz): 3.30237, 1.26351, 0.93358
Dipole moment mu (Debye): 2.8254
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1187.708
Zero-point vibrational energy (Hartree): 0.113096
Internal energy at 0 K (Hartree): -416.79669
Internal energy at 298.15 K (Hartree): -416.788635
Enthalpy at 298.15 K (Hartree): -416.787691
Free energy at 298.15 K (Hartree): -416.829476
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1557.552011571
Atomization energy at 298.15 K (kcal/mol): -1565.82948279
Atomization enthalpy at 298.15 K (kcal/mol): -1574.126406788
Atomization free energy at 298.15 K (kcal/mol): -1454.996333174