Molecule SMILES: OC12C3NC(C13)C2=O
Rotational constants A, B, C (GHz): 3.03621, 2.74662, 1.76163
Dipole moment mu (Debye): 3.9784
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 723.9204
Zero-point vibrational energy (Hartree): 0.095474
Internal energy at 0 K (Hartree): -398.525247
Internal energy at 298.15 K (Hartree): -398.518878
Enthalpy at 298.15 K (Hartree): -398.517933
Free energy at 298.15 K (Hartree): -398.555511
Heat capacity at 298.15 K (cal/mol K): 24.681
Atomization energy at 0 K (kcal/mol): -1303.338075527
Atomization energy at 298.15 K (kcal/mol): -1310.895793923
Atomization enthalpy at 298.15 K (kcal/mol): -1318.006725911
Atomization free energy at 298.15 K (kcal/mol): -1215.0645019701