Molecule SMILES: CC1C2C=CNC(=O)N12
Rotational constants A, B, C (GHz): 2.21145, 2.05005, 1.39598
Dipole moment mu (Debye): 3.8523
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 966.1753
Zero-point vibrational energy (Hartree): 0.137666
Internal energy at 0 K (Hartree): -418.033031
Internal energy at 298.15 K (Hartree): -418.025245
Enthalpy at 298.15 K (Hartree): -418.024301
Free energy at 298.15 K (Hartree): -418.065321
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1705.515496226
Atomization energy at 298.15 K (kcal/mol): -1715.7388728541
Atomization enthalpy at 298.15 K (kcal/mol): -1725.221788862
Atomization free energy at 298.15 K (kcal/mol): -1589.277611593