Molecule SMILES: CCC12NC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.13579, 1.63331, 1.13551
Dipole moment mu (Debye): 1.5325
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1122.5786
Zero-point vibrational energy (Hartree): 0.147118
Internal energy at 0 K (Hartree): -439.034513
Internal energy at 298.15 K (Hartree): -439.02593
Enthalpy at 298.15 K (Hartree): -439.024986
Free energy at 298.15 K (Hartree): -439.067909
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1718.373783145
Atomization energy at 298.15 K (kcal/mol): -1728.9855878441
Atomization enthalpy at 298.15 K (kcal/mol): -1739.061499857
Atomization free energy at 298.15 K (kcal/mol): -1596.196525827