Molecule SMILES: CCC(O)(CO)C1CN1
Rotational constants A, B, C (GHz): 2.03945, 1.3562, 1.03349
Dipole moment mu (Debye): 2.5222
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1276.893
Zero-point vibrational energy (Hartree): 0.193193
Internal energy at 0 K (Hartree): -441.453574
Internal energy at 298.15 K (Hartree): -441.443286
Enthalpy at 298.15 K (Hartree): -441.442342
Free energy at 298.15 K (Hartree): -441.488589
Heat capacity at 298.15 K (cal/mol K): 38.513
Atomization energy at 0 K (kcal/mol): -1980.6530923661
Atomization energy at 298.15 K (kcal/mol): -1993.749205196
Atomization enthalpy at 298.15 K (kcal/mol): -2006.197101229
Atomization free energy at 298.15 K (kcal/mol): -1832.749848575