Molecule SMILES: CC12CNC1C(O2)C=O
Rotational constants A, B, C (GHz): 2.95279, 1.43467, 1.15277
Dipole moment mu (Debye): 3.4417
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1092.4163
Zero-point vibrational energy (Hartree): 0.146133
Internal energy at 0 K (Hartree): -439.04469
Internal energy at 298.15 K (Hartree): -439.036197
Enthalpy at 298.15 K (Hartree): -439.035253
Free energy at 298.15 K (Hartree): -439.078021
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1724.759942238
Atomization energy at 298.15 K (kcal/mol): -1735.4282227471
Atomization enthalpy at 298.15 K (kcal/mol): -1745.50413476
Atomization free energy at 298.15 K (kcal/mol): -1602.541896835