Molecule SMILES: CC(=O)C1C2C(O)CN12
Rotational constants A, B, C (GHz): 2.81679, 1.44165, 1.15788
Dipole moment mu (Debye): 2.9382
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1104.386
Zero-point vibrational energy (Hartree): 0.147108
Internal energy at 0 K (Hartree): -439.052757
Internal energy at 298.15 K (Hartree): -439.044391
Enthalpy at 298.15 K (Hartree): -439.043447
Free energy at 298.15 K (Hartree): -439.085966
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -1729.8220573411
Atomization energy at 298.15 K (kcal/mol): -1740.5700314931
Atomization enthalpy at 298.15 K (kcal/mol): -1750.645943506
Atomization free energy at 298.15 K (kcal/mol): -1607.5274558401