Molecule SMILES: CC(O)C1C2NC1C2=O
Rotational constants A, B, C (GHz): 3.68043, 1.01706, 0.97069
Dipole moment mu (Debye): 1.8569
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1266.6808
Zero-point vibrational energy (Hartree): 0.146859
Internal energy at 0 K (Hartree): -439.022402
Internal energy at 298.15 K (Hartree): -439.013802
Enthalpy at 298.15 K (Hartree): -439.012858
Free energy at 298.15 K (Hartree): -439.055873
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1710.774021646
Atomization energy at 298.15 K (kcal/mol): -1721.3751586921
Atomization enthalpy at 298.15 K (kcal/mol): -1731.451070705
Atomization free energy at 298.15 K (kcal/mol): -1588.6438275031