Molecule SMILES: N=COC1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.58363, 1.04688, 0.89954
Dipole moment mu (Debye): 4.4117
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1259.9645
Zero-point vibrational energy (Hartree): 0.113412
Internal energy at 0 K (Hartree): -491.129829
Internal energy at 298.15 K (Hartree): -491.121595
Enthalpy at 298.15 K (Hartree): -491.12065
Free energy at 298.15 K (Hartree): -491.163971
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1493.248026796
Atomization energy at 298.15 K (kcal/mol): -1501.411918886
Atomization enthalpy at 298.15 K (kcal/mol): -1509.708215375
Atomization free energy at 298.15 K (kcal/mol): -1391.031203259