Molecule SMILES: CC12C=CC3C1N3C2=O
Rotational constants A, B, C (GHz): 2.50213, 2.04343, 1.60765
Dipole moment mu (Debye): 4.0292
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 891.4146
Zero-point vibrational energy (Hartree): 0.124473
Internal energy at 0 K (Hartree): -400.730448
Internal energy at 298.15 K (Hartree): -400.723261
Enthalpy at 298.15 K (Hartree): -400.722317
Free energy at 298.15 K (Hartree): -400.761751
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1664.5887317371
Atomization energy at 298.15 K (kcal/mol): -1674.3000610211
Atomization enthalpy at 298.15 K (kcal/mol): -1683.189981024
Atomization free energy at 298.15 K (kcal/mol): -1554.7250835261