Molecule SMILES: CC12NC1C(=O)CC2=O
Rotational constants A, B, C (GHz): 2.60993, 1.60031, 1.17434
Dipole moment mu (Debye): 3.1363
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1046.1415
Zero-point vibrational energy (Hartree): 0.123497
Internal energy at 0 K (Hartree): -437.91031
Internal energy at 298.15 K (Hartree): -437.90229
Enthalpy at 298.15 K (Hartree): -437.901346
Free energy at 298.15 K (Hartree): -437.942865
Heat capacity at 298.15 K (cal/mol K): 30.307
Atomization energy at 0 K (kcal/mol): -1640.777902732
Atomization energy at 298.15 K (kcal/mol): -1649.96588951
Atomization enthalpy at 298.15 K (kcal/mol): -1658.855809513
Atomization free energy at 298.15 K (kcal/mol): -1531.443872117