Molecule SMILES: CCN=c1[nH]cno1
Rotational constants A, B, C (GHz): 5.86592, 1.28267, 1.1437
Dipole moment mu (Debye): 3.2776
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1043.5081
Zero-point vibrational energy (Hartree): 0.119125
Internal energy at 0 K (Hartree): -395.968129
Internal energy at 298.15 K (Hartree): -395.960386
Enthalpy at 298.15 K (Hartree): -395.959442
Free energy at 298.15 K (Hartree): -396.001563
Heat capacity at 298.15 K (cal/mol K): 27.302
Atomization energy at 0 K (kcal/mol): -1420.032786712
Atomization energy at 298.15 K (kcal/mol): -1428.5047857211
Atomization enthalpy at 298.15 K (kcal/mol): -1436.802337228
Atomization free energy at 298.15 K (kcal/mol): -1320.017264747