Molecule SMILES: C1CN(C(=O)N1)CC=O
Rotational constants A, B, C (GHz): 3.09237, 1.10616, 0.88459
Dipole moment mu (Debye): 4.4558
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1281.8186
Zero-point vibrational energy (Hartree): 0.136739
Internal energy at 0 K (Hartree): -455.197892
Internal energy at 298.15 K (Hartree): -455.189223
Enthalpy at 298.15 K (Hartree): -455.188279
Free energy at 298.15 K (Hartree): -455.232571
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1672.2914047121
Atomization energy at 298.15 K (kcal/mol): -1681.9600633841
Atomization enthalpy at 298.15 K (kcal/mol): -1691.442979392
Atomization free energy at 298.15 K (kcal/mol): -1557.2966154081