Molecule SMILES: OC1CNC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.09856, 1.39245, 0.98854
Dipole moment mu (Debye): 1.9563
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1107.9976
Zero-point vibrational energy (Hartree): 0.115017
Internal energy at 0 K (Hartree): -491.168482
Internal energy at 298.15 K (Hartree): -491.160772
Enthalpy at 298.15 K (Hartree): -491.159828
Free energy at 298.15 K (Hartree): -491.200827
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1517.503132173
Atomization energy at 298.15 K (kcal/mol): -1525.995838979
Atomization enthalpy at 298.15 K (kcal/mol): -1534.292762977
Atomization free energy at 298.15 K (kcal/mol): -1414.158674963