Molecule SMILES: OC12CC3CN(C13)C2=N
Rotational constants A, B, C (GHz): 2.56158, 2.06168, 1.44384
Dipole moment mu (Debye): 2.1665
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 920.9033
Zero-point vibrational energy (Hartree): 0.13748
Internal energy at 0 K (Hartree): -417.951554
Internal energy at 298.15 K (Hartree): -417.944387
Enthalpy at 298.15 K (Hartree): -417.943443
Free energy at 298.15 K (Hartree): -417.982851
Heat capacity at 298.15 K (cal/mol K): 28.798
Atomization energy at 0 K (kcal/mol): -1654.387945433
Atomization energy at 298.15 K (kcal/mol): -1664.999750132
Atomization enthalpy at 298.15 K (kcal/mol): -1674.48266614
Atomization free energy at 298.15 K (kcal/mol): -1537.5269443631