Molecule SMILES: COC1=CC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.1484, 1.18437, 0.92675
Dipole moment mu (Debye): 5.3271
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1201.0861
Zero-point vibrational energy (Hartree): 0.113387
Internal energy at 0 K (Hartree): -453.965492
Internal energy at 298.15 K (Hartree): -453.957438
Enthalpy at 298.15 K (Hartree): -453.956493
Free energy at 298.15 K (Hartree): -453.999475
Heat capacity at 298.15 K (cal/mol K): 28.711
Atomization energy at 0 K (kcal/mol): -1526.800933026
Atomization energy at 298.15 K (kcal/mol): -1535.0784042451
Atomization enthalpy at 298.15 K (kcal/mol): -1543.3747007341
Atomization free energy at 298.15 K (kcal/mol): -1424.74035923