Molecule SMILES: c1c2c(on1)CNC2=O
Rotational constants A, B, C (GHz): 3.4469, 1.61561, 1.10768
Dipole moment mu (Debye): 3.3192
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 984.068
Zero-point vibrational energy (Hartree): 0.091793
Internal energy at 0 K (Hartree): -452.76714
Internal energy at 298.15 K (Hartree): -452.760437
Enthalpy at 298.15 K (Hartree): -452.759493
Free energy at 298.15 K (Hartree): -452.798719
Heat capacity at 298.15 K (cal/mol K): 24.842
Atomization energy at 0 K (kcal/mol): -1402.675887772
Atomization energy at 298.15 K (kcal/mol): -1410.024018162
Atomization enthalpy at 298.15 K (kcal/mol): -1417.13495015
Atomization free energy at 298.15 K (kcal/mol): -1312.4777441121