Molecule SMILES: C(C1CO1)N1C=CN=C1
Rotational constants A, B, C (GHz): 5.09897, 0.9701, 0.86163
Dipole moment mu (Debye): 5.2053
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1313.9999
Zero-point vibrational energy (Hartree): 0.137747
Internal energy at 0 K (Hartree): -418.011726
Internal energy at 298.15 K (Hartree): -418.003887
Enthalpy at 298.15 K (Hartree): -418.002943
Free energy at 298.15 K (Hartree): -418.045853
Heat capacity at 298.15 K (cal/mol K): 28.44
Atomization energy at 0 K (kcal/mol): -1692.1464169811
Atomization energy at 298.15 K (kcal/mol): -1702.336535632
Atomization enthalpy at 298.15 K (kcal/mol): -1711.81945164
Atomization free energy at 298.15 K (kcal/mol): -1577.0612663811