Molecule SMILES: O=CC12NC1C(=O)C=C2
Rotational constants A, B, C (GHz): 3.81816, 1.23116, 1.08474
Dipole moment mu (Debye): 1.6623
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1074.8175
Zero-point vibrational energy (Hartree): 0.100798
Internal energy at 0 K (Hartree): -436.687877
Internal energy at 298.15 K (Hartree): -436.68058
Enthalpy at 298.15 K (Hartree): -436.679636
Free energy at 298.15 K (Hartree): -436.719888
Heat capacity at 298.15 K (cal/mol K): 27.321
Atomization energy at 0 K (kcal/mol): -1501.5418132491
Atomization energy at 298.15 K (kcal/mol): -1509.4063835461
Atomization enthalpy at 298.15 K (kcal/mol): -1517.1103115391
Atomization free energy at 298.15 K (kcal/mol): -1405.23737951