Molecule SMILES: C1CNC(=O)NCC1=O
Rotational constants A, B, C (GHz): 3.23365, 1.27161, 0.98598
Dipole moment mu (Debye): 1.7818
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1157.5019
Zero-point vibrational energy (Hartree): 0.138161
Internal energy at 0 K (Hartree): -455.203329
Internal energy at 298.15 K (Hartree): -455.19503
Enthalpy at 298.15 K (Hartree): -455.194086
Free energy at 298.15 K (Hartree): -455.236985
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1675.703171145
Atomization energy at 298.15 K (kcal/mol): -1685.604008147
Atomization enthalpy at 298.15 K (kcal/mol): -1695.0869241551
Atomization free energy at 298.15 K (kcal/mol): -1560.0664401341