Molecule SMILES: CC12NC1C(O)C2=O
Rotational constants A, B, C (GHz): 3.21314, 2.059, 1.44591
Dipole moment mu (Debye): 4.4493
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 862.2687
Zero-point vibrational energy (Hartree): 0.117907
Internal energy at 0 K (Hartree): -399.766208
Internal energy at 298.15 K (Hartree): -399.758576
Enthalpy at 298.15 K (Hartree): -399.757632
Free energy at 298.15 K (Hartree): -399.798066
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1454.200651762
Atomization energy at 298.15 K (kcal/mol): -1462.742931779
Atomization enthalpy at 298.15 K (kcal/mol): -1471.040483286
Atomization free energy at 298.15 K (kcal/mol): -1353.556365779