Molecule SMILES: CC(O)(CC=O)C1CN1
Rotational constants A, B, C (GHz): 3.46232, 0.9198, 0.87708
Dipole moment mu (Debye): 1.6713
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1388.216
Zero-point vibrational energy (Hartree): 0.168025
Internal energy at 0 K (Hartree): -440.262043
Internal energy at 298.15 K (Hartree): -440.251994
Enthalpy at 298.15 K (Hartree): -440.25105
Free energy at 298.15 K (Hartree): -440.297352
Heat capacity at 298.15 K (cal/mol K): 36.585
Atomization energy at 0 K (kcal/mol): -1860.8082860011
Atomization energy at 298.15 K (kcal/mol): -1872.2772679941
Atomization enthalpy at 298.15 K (kcal/mol): -1883.539172017
Atomization free energy at 298.15 K (kcal/mol): -1726.460491628