Molecule SMILES: CC(C(O)C=O)C1CN1
Rotational constants A, B, C (GHz): 1.87523, 1.45342, 1.08108
Dipole moment mu (Debye): 1.6884
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1225.4494
Zero-point vibrational energy (Hartree): 0.169005
Internal energy at 0 K (Hartree): -440.260013
Internal energy at 298.15 K (Hartree): -440.250065
Enthalpy at 298.15 K (Hartree): -440.24912
Free energy at 298.15 K (Hartree): -440.295266
Heat capacity at 298.15 K (cal/mol K): 35.878
Atomization energy at 0 K (kcal/mol): -1859.5344427311
Atomization energy at 298.15 K (kcal/mol): -1871.066803133
Atomization enthalpy at 298.15 K (kcal/mol): -1882.328079647
Atomization free energy at 298.15 K (kcal/mol): -1725.151507854