Molecule SMILES: OC1CNC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.44144, 1.63765, 1.21192
Dipole moment mu (Debye): 3.555
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1020.0018
Zero-point vibrational energy (Hartree): 0.114043
Internal energy at 0 K (Hartree): -491.132049
Internal energy at 298.15 K (Hartree): -491.124019
Enthalpy at 298.15 K (Hartree): -491.123075
Free energy at 298.15 K (Hartree): -491.165196
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1494.641096776
Atomization energy at 298.15 K (kcal/mol): -1502.933000702
Atomization enthalpy at 298.15 K (kcal/mol): -1511.2299247
Atomization free energy at 298.15 K (kcal/mol): -1391.799901784