Molecule SMILES: N=C1ON=C(CC#C)O1
Rotational constants A, B, C (GHz): 6.40258, 0.92285, 0.81058
Dipole moment mu (Debye): 2.3404
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1310.791
Zero-point vibrational energy (Hartree): 0.08757
Internal energy at 0 K (Hartree): -452.695631
Internal energy at 298.15 K (Hartree): -452.687737
Enthalpy at 298.15 K (Hartree): -452.686793
Free energy at 298.15 K (Hartree): -452.728832
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1357.803346691
Atomization energy at 298.15 K (kcal/mol): -1364.404113862
Atomization enthalpy at 298.15 K (kcal/mol): -1371.51504585
Atomization free energy at 298.15 K (kcal/mol): -1268.623022629