Molecule SMILES: CC1CNC(=O)C(C)N1
Rotational constants A, B, C (GHz): 2.70608, 1.31484, 0.93916
Dipole moment mu (Debye): 3.6171
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1285.7172
Zero-point vibrational energy (Hartree): 0.18419
Internal energy at 0 K (Hartree): -420.452517
Internal energy at 298.15 K (Hartree): -420.443282
Enthalpy at 298.15 K (Hartree): -420.442338
Free energy at 298.15 K (Hartree): -420.486432
Heat capacity at 298.15 K (cal/mol K): 35.028
Atomization energy at 0 K (kcal/mol): -1968.061496772
Atomization energy at 298.15 K (kcal/mol): -1980.9298238351
Atomization enthalpy at 298.15 K (kcal/mol): -1992.784723863
Atomization free energy at 298.15 K (kcal/mol): -1826.10139072