Molecule SMILES: CC12NC1C(O)CC2=O
Rotational constants A, B, C (GHz): 2.72676, 1.51312, 1.10174
Dipole moment mu (Debye): 2.8488
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1105.2942
Zero-point vibrational energy (Hartree): 0.1476
Internal energy at 0 K (Hartree): -439.093649
Internal energy at 298.15 K (Hartree): -439.085188
Enthalpy at 298.15 K (Hartree): -439.084244
Free energy at 298.15 K (Hartree): -439.126665
Heat capacity at 298.15 K (cal/mol K): 32.347
Atomization energy at 0 K (kcal/mol): -1755.4821553691
Atomization energy at 298.15 K (kcal/mol): -1766.1705161661
Atomization enthalpy at 298.15 K (kcal/mol): -1776.246428179
Atomization free energy at 298.15 K (kcal/mol): -1633.066444631