Molecule SMILES: OC12CN3C(C13)C2=O
Rotational constants A, B, C (GHz): 3.27133, 2.68461, 1.85662
Dipole moment mu (Debye): 1.2406
Isotropic polarizability alpha (Bohr^3): 57.51
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 702.5719
Zero-point vibrational energy (Hartree): 0.095601
Internal energy at 0 K (Hartree): -398.54115
Internal energy at 298.15 K (Hartree): -398.535008
Enthalpy at 298.15 K (Hartree): -398.534064
Free energy at 298.15 K (Hartree): -398.571165
Heat capacity at 298.15 K (cal/mol K): 24.047
Atomization energy at 0 K (kcal/mol): -1313.317351154
Atomization energy at 298.15 K (kcal/mol): -1321.0175140931
Atomization enthalpy at 298.15 K (kcal/mol): -1328.12907359
Atomization free energy at 298.15 K (kcal/mol): -1224.887527856