Molecule SMILES: CN=C1ON=NC=C1
Rotational constants A, B, C (GHz): 5.28912, 1.64797, 1.26635
Dipole moment mu (Debye): 2.0369
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0973
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 900.5022
Zero-point vibrational energy (Hartree): 0.0941
Internal energy at 0 K (Hartree): -394.730277
Internal energy at 298.15 K (Hartree): -394.722941
Enthalpy at 298.15 K (Hartree): -394.721996
Free energy at 298.15 K (Hartree): -394.76249
Heat capacity at 298.15 K (cal/mol K): 25.645
Atomization energy at 0 K (kcal/mol): -1271.121135958
Atomization energy at 298.15 K (kcal/mol): -1278.071425642
Atomization enthalpy at 298.15 K (kcal/mol): -1285.18235763
Atomization free energy at 298.15 K (kcal/mol): -1183.710387276