Molecule SMILES: N=C1ON=C2C=CCN12
Rotational constants A, B, C (GHz): 3.45176, 1.74398, 1.16705
Dipole moment mu (Debye): 4.5575
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 966.7595
Zero-point vibrational energy (Hartree): 0.103558
Internal energy at 0 K (Hartree): -432.86723
Internal energy at 298.15 K (Hartree): -432.860658
Enthalpy at 298.15 K (Hartree): -432.859713
Free energy at 298.15 K (Hartree): -432.89835
Heat capacity at 298.15 K (cal/mol K): 25.423
Atomization energy at 0 K (kcal/mol): -1453.212325087
Atomization energy at 298.15 K (kcal/mol): -1461.5312119
Atomization enthalpy at 298.15 K (kcal/mol): -1469.234512384
Atomization free energy at 298.15 K (kcal/mol): -1355.988590663