Molecule SMILES: CC(=O)N1C2CC(O)C12
Rotational constants A, B, C (GHz): 3.30668, 1.12803, 0.98296
Dipole moment mu (Debye): 3.5282
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1243.334
Zero-point vibrational energy (Hartree): 0.146174
Internal energy at 0 K (Hartree): -439.06523
Internal energy at 298.15 K (Hartree): -439.056376
Enthalpy at 298.15 K (Hartree): -439.055431
Free energy at 298.15 K (Hartree): -439.099409
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -1737.648977098
Atomization energy at 298.15 K (kcal/mol): -1748.090726858
Atomization enthalpy at 298.15 K (kcal/mol): -1758.166011362
Atomization free energy at 298.15 K (kcal/mol): -1615.963059327