Molecule SMILES: CC1CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.328, 1.97885, 1.29727
Dipole moment mu (Debye): 5.7011
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 906.8194
Zero-point vibrational energy (Hartree): 0.119496
Internal energy at 0 K (Hartree): -399.857415
Internal energy at 298.15 K (Hartree): -399.849844
Enthalpy at 298.15 K (Hartree): -399.848899
Free energy at 298.15 K (Hartree): -399.889609
Heat capacity at 298.15 K (cal/mol K): 27.359
Atomization energy at 0 K (kcal/mol): -1511.433865125
Atomization energy at 298.15 K (kcal/mol): -1520.0144231911
Atomization enthalpy at 298.15 K (kcal/mol): -1528.311347189
Atomization free energy at 298.15 K (kcal/mol): -1411.000422166