Molecule SMILES: CC(=O)C1C2NC2C1=O
Rotational constants A, B, C (GHz): 2.48615, 1.61618, 1.10151
Dipole moment mu (Debye): 3.0627
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1081.9061
Zero-point vibrational energy (Hartree): 0.122161
Internal energy at 0 K (Hartree): -437.868166
Internal energy at 298.15 K (Hartree): -437.859679
Enthalpy at 298.15 K (Hartree): -437.858735
Free energy at 298.15 K (Hartree): -437.902022
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1614.332163436
Atomization energy at 298.15 K (kcal/mol): -1623.227103511
Atomization enthalpy at 298.15 K (kcal/mol): -1632.117023514
Atomization free energy at 298.15 K (kcal/mol): -1505.8145220301