Molecule SMILES: C1COC(=O)CN1
Rotational constants A, B, C (GHz): 4.76846, 2.61131, 1.80081
Dipole moment mu (Debye): 3.93
Isotropic polarizability alpha (Bohr^3): 53.53
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 679.5704
Zero-point vibrational energy (Hartree): 0.115865
Internal energy at 0 K (Hartree): -361.738091
Internal energy at 298.15 K (Hartree): -361.731932
Enthalpy at 298.15 K (Hartree): -361.730988
Free energy at 298.15 K (Hartree): -361.76832
Heat capacity at 298.15 K (cal/mol K): 22.587
Atomization energy at 0 K (kcal/mol): -1340.405032157
Atomization energy at 298.15 K (kcal/mol): -1348.982452678
Atomization enthalpy at 298.15 K (kcal/mol): -1356.687635689
Atomization free energy at 298.15 K (kcal/mol): -1247.8656524181