Molecule SMILES: O=COC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.16465, 1.24088, 0.98871
Dipole moment mu (Debye): 5.2646
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1139.9574
Zero-point vibrational energy (Hartree): 0.099739
Internal energy at 0 K (Hartree): -473.821402
Internal energy at 298.15 K (Hartree): -473.813489
Enthalpy at 298.15 K (Hartree): -473.812545
Free energy at 298.15 K (Hartree): -473.85504
Heat capacity at 298.15 K (cal/mol K): 28.253
Atomization energy at 0 K (kcal/mol): -1448.6540997111
Atomization energy at 298.15 K (kcal/mol): -1456.131496955
Atomization enthalpy at 298.15 K (kcal/mol): -1463.835424948
Atomization free energy at 298.15 K (kcal/mol): -1353.114599443