Molecule SMILES: C1CNC(=O)N(C1)C=O
Rotational constants A, B, C (GHz): 2.9331, 1.44004, 1.01326
Dipole moment mu (Debye): 7.0003
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1137.9403
Zero-point vibrational energy (Hartree): 0.138164
Internal energy at 0 K (Hartree): -455.212713
Internal energy at 298.15 K (Hartree): -455.204488
Enthalpy at 298.15 K (Hartree): -455.203544
Free energy at 298.15 K (Hartree): -455.24633
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1681.5917156011
Atomization energy at 298.15 K (kcal/mol): -1691.5389882691
Atomization enthalpy at 298.15 K (kcal/mol): -1701.021904277
Atomization free energy at 298.15 K (kcal/mol): -1565.930511739