Molecule SMILES: CC1C=CC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.33056, 1.71057, 1.0618
Dipole moment mu (Debye): 6.1151
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1114.9348
Zero-point vibrational energy (Hartree): 0.136514
Internal energy at 0 K (Hartree): -418.050633
Internal energy at 298.15 K (Hartree): -418.042348
Enthalpy at 298.15 K (Hartree): -418.041404
Free energy at 298.15 K (Hartree): -418.083662
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1716.560909644
Atomization energy at 298.15 K (kcal/mol): -1726.4711592811
Atomization enthalpy at 298.15 K (kcal/mol): -1735.954075289
Atomization free energy at 298.15 K (kcal/mol): -1600.7867541621