Molecule SMILES: ON=C(COC=N)C#C
Rotational constants A, B, C (GHz): 3.23536, 0.93249, 0.75442
Dipole moment mu (Debye): 3.5859
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1435.1373
Zero-point vibrational energy (Hartree): 0.109371
Internal energy at 0 K (Hartree): -453.852134
Internal energy at 298.15 K (Hartree): -453.842562
Enthalpy at 298.15 K (Hartree): -453.841617
Free energy at 298.15 K (Hartree): -453.887632
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1455.667767804
Atomization energy at 298.15 K (kcal/mol): -1462.992680361
Atomization enthalpy at 298.15 K (kcal/mol): -1471.28897685
Atomization free energy at 298.15 K (kcal/mol): -1354.557870143