Molecule SMILES: Cc1c2c(co1)nno2
Rotational constants A, B, C (GHz): 3.56319, 1.62562, 1.12416
Dipole moment mu (Debye): 3.1458
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 989.0135
Zero-point vibrational energy (Hartree): 0.089272
Internal energy at 0 K (Hartree): -452.714605
Internal energy at 298.15 K (Hartree): -452.707609
Enthalpy at 298.15 K (Hartree): -452.706665
Free energy at 298.15 K (Hartree): -452.746151
Heat capacity at 298.15 K (cal/mol K): 26.048
Atomization energy at 0 K (kcal/mol): -1369.709702457
Atomization energy at 298.15 K (kcal/mol): -1376.87397271
Atomization enthalpy at 298.15 K (kcal/mol): -1383.984904698
Atomization free energy at 298.15 K (kcal/mol): -1279.490851