Molecule SMILES: CC(O)C1(O)CN(C)C1
Rotational constants A, B, C (GHz): 3.16878, 1.01103, 0.9681
Dipole moment mu (Debye): 2.0008
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1365.227
Zero-point vibrational energy (Hartree): 0.192075
Internal energy at 0 K (Hartree): -441.458655
Internal energy at 298.15 K (Hartree): -441.448537
Enthalpy at 298.15 K (Hartree): -441.447593
Free energy at 298.15 K (Hartree): -441.493236
Heat capacity at 298.15 K (cal/mol K): 38.37
Atomization energy at 0 K (kcal/mol): -1983.8414655951
Atomization energy at 298.15 K (kcal/mol): -1997.044254955
Atomization enthalpy at 298.15 K (kcal/mol): -2009.492150988
Atomization free energy at 298.15 K (kcal/mol): -1835.6658828981