Molecule SMILES: CC12NC3C(=O)C1C23C
Rotational constants A, B, C (GHz): 2.52283, 1.58661, 1.32045
Dipole moment mu (Debye): 4.7731
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1049.8771
Zero-point vibrational energy (Hartree): 0.146911
Internal energy at 0 K (Hartree): -401.905763
Internal energy at 298.15 K (Hartree): -401.897453
Enthalpy at 298.15 K (Hartree): -401.896509
Free energy at 298.15 K (Hartree): -401.938313
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1774.257852158
Atomization energy at 298.15 K (kcal/mol): -1785.041594323
Atomization enthalpy at 298.15 K (kcal/mol): -1795.117506336
Atomization free energy at 298.15 K (kcal/mol): -1651.805745898