Molecule SMILES: N=C1OCC2=C1CCN2
Rotational constants A, B, C (GHz): 3.17107, 1.5285, 1.05543
Dipole moment mu (Debye): 4.6848
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1098.5593
Zero-point vibrational energy (Hartree): 0.13956
Internal energy at 0 K (Hartree): -418.032297
Internal energy at 298.15 K (Hartree): -418.024979
Enthalpy at 298.15 K (Hartree): -418.024035
Free energy at 298.15 K (Hartree): -418.064108
Heat capacity at 298.15 K (cal/mol K): 28.316
Atomization energy at 0 K (kcal/mol): -1705.0549046201
Atomization energy at 298.15 K (kcal/mol): -1715.57195546
Atomization enthalpy at 298.15 K (kcal/mol): -1725.054871468
Atomization free energy at 298.15 K (kcal/mol): -1588.516443176