Molecule SMILES: CC1CNC(=O)CN1
Rotational constants A, B, C (GHz): 4.589, 1.47435, 1.17252
Dipole moment mu (Debye): 3.8663
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1021.0999
Zero-point vibrational energy (Hartree): 0.15635
Internal energy at 0 K (Hartree): -381.160015
Internal energy at 298.15 K (Hartree): -381.15222
Enthalpy at 298.15 K (Hartree): -381.151276
Free energy at 298.15 K (Hartree): -381.192108
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -1688.704530116
Atomization energy at 298.15 K (kcal/mol): -1699.810184398
Atomization enthalpy at 298.15 K (kcal/mol): -1709.88672392
Atomization free energy at 298.15 K (kcal/mol): -1568.099182843