Molecule SMILES: CC1CNC(=O)OC1
Rotational constants A, B, C (GHz): 4.80337, 1.49795, 1.19897
Dipole moment mu (Debye): 5.384
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 992.9949
Zero-point vibrational energy (Hartree): 0.144031
Internal energy at 0 K (Hartree): -401.055753
Internal energy at 298.15 K (Hartree): -401.048042
Enthalpy at 298.15 K (Hartree): -401.047098
Free energy at 298.15 K (Hartree): -401.087968
Heat capacity at 298.15 K (cal/mol K): 28.317
Atomization energy at 0 K (kcal/mol): -1635.550125253
Atomization energy at 298.15 K (kcal/mol): -1645.819937547
Atomization enthalpy at 298.15 K (kcal/mol): -1655.303481064
Atomization free energy at 298.15 K (kcal/mol): -1521.758898211