Molecule SMILES: CC1=C(C)C(=N)C=NO1
Rotational constants A, B, C (GHz): 2.28919, 1.83608, 1.03178
Dipole moment mu (Debye): 1.3421
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1126.3599
Zero-point vibrational energy (Hartree): 0.135312
Internal energy at 0 K (Hartree): -418.000099
Internal energy at 298.15 K (Hartree): -417.991361
Enthalpy at 298.15 K (Hartree): -417.990417
Free energy at 298.15 K (Hartree): -418.034022
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -1684.850369838
Atomization energy at 298.15 K (kcal/mol): -1694.476357898
Atomization enthalpy at 298.15 K (kcal/mol): -1703.959273906
Atomization free energy at 298.15 K (kcal/mol): -1569.6372074021