Molecule SMILES: OCC1CC2=CN=CN12
Rotational constants A, B, C (GHz): 3.36208, 1.33243, 1.01781
Dipole moment mu (Debye): 3.0624
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1139.6838
Zero-point vibrational energy (Hartree): 0.13828
Internal energy at 0 K (Hartree): -418.001445
Internal energy at 298.15 K (Hartree): -417.993677
Enthalpy at 298.15 K (Hartree): -417.992733
Free energy at 298.15 K (Hartree): -418.034407
Heat capacity at 298.15 K (cal/mol K): 28.877
Atomization energy at 0 K (kcal/mol): -1685.6949969521
Atomization energy at 298.15 K (kcal/mol): -1695.9296687421
Atomization enthalpy at 298.15 K (kcal/mol): -1705.41258475
Atomization free energy at 298.15 K (kcal/mol): -1569.8787983671