Molecule SMILES: N=COC1CNC(=O)C1
Rotational constants A, B, C (GHz): 4.93265, 0.81965, 0.72827
Dipole moment mu (Debye): 3.1659
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1486.53
Zero-point vibrational energy (Hartree): 0.13688
Internal energy at 0 K (Hartree): -455.185073
Internal energy at 298.15 K (Hartree): -455.176476
Enthalpy at 298.15 K (Hartree): -455.175532
Free energy at 298.15 K (Hartree): -455.219763
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1664.247366841
Atomization energy at 298.15 K (kcal/mol): -1673.961206161
Atomization enthalpy at 298.15 K (kcal/mol): -1683.444122169
Atomization free energy at 298.15 K (kcal/mol): -1549.259480136