Molecule SMILES: CCC(=O)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.06446, 1.00041, 0.85626
Dipole moment mu (Debye): 2.4928
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1420.6515
Zero-point vibrational energy (Hartree): 0.169566
Internal energy at 0 K (Hartree): -440.278443
Internal energy at 298.15 K (Hartree): -440.268645
Enthalpy at 298.15 K (Hartree): -440.267701
Free energy at 298.15 K (Hartree): -440.314126
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1871.0994336011
Atomization energy at 298.15 K (kcal/mol): -1882.725920353
Atomization enthalpy at 298.15 K (kcal/mol): -1893.987824376
Atomization free energy at 298.15 K (kcal/mol): -1736.986327594