Molecule SMILES: N=C1ON=C(C=C1)C#C
Rotational constants A, B, C (GHz): 5.67315, 1.065, 0.89667
Dipole moment mu (Debye): 3.2179
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 1198.7634
Zero-point vibrational energy (Hartree): 0.088526
Internal energy at 0 K (Hartree): -415.552846
Internal energy at 298.15 K (Hartree): -415.545347
Enthalpy at 298.15 K (Hartree): -415.544402
Free energy at 298.15 K (Hartree): -415.58503
Heat capacity at 298.15 K (cal/mol K): 28.231
Atomization energy at 0 K (kcal/mol): -1404.880326889
Atomization energy at 298.15 K (kcal/mol): -1411.729587624
Atomization enthalpy at 298.15 K (kcal/mol): -1418.839892103
Atomization free energy at 298.15 K (kcal/mol): -1315.317849846