Molecule SMILES: CC1CNC(=O)CO1
Rotational constants A, B, C (GHz): 4.70417, 1.51411, 1.20071
Dipole moment mu (Debye): 3.7952
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 989.9224
Zero-point vibrational energy (Hartree): 0.143465
Internal energy at 0 K (Hartree): -401.040432
Internal energy at 298.15 K (Hartree): -401.032766
Enthalpy at 298.15 K (Hartree): -401.031822
Free energy at 298.15 K (Hartree): -401.072391
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1625.936059864
Atomization energy at 298.15 K (kcal/mol): -1636.234110063
Atomization enthalpy at 298.15 K (kcal/mol): -1645.71765358
Atomization free energy at 298.15 K (kcal/mol): -1511.984190518