Molecule SMILES: CC(O)(CO)CC1CN1
Rotational constants A, B, C (GHz): 3.79263, 0.84111, 0.81897
Dipole moment mu (Debye): 3.7451
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1501.5634
Zero-point vibrational energy (Hartree): 0.192421
Internal energy at 0 K (Hartree): -441.452519
Internal energy at 298.15 K (Hartree): -441.442103
Enthalpy at 298.15 K (Hartree): -441.441158
Free energy at 298.15 K (Hartree): -441.487849
Heat capacity at 298.15 K (cal/mol K): 38.792
Atomization energy at 0 K (kcal/mol): -1979.9910703711
Atomization energy at 298.15 K (kcal/mol): -1993.006862049
Atomization enthalpy at 298.15 K (kcal/mol): -2005.454130573
Atomization free energy at 298.15 K (kcal/mol): -1832.285491915