Molecule SMILES: CC12C(OC1=N)C2C#N
Rotational constants A, B, C (GHz): 2.33142, 1.55597, 1.29744
Dipole moment mu (Debye): 5.0539
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1032.5977
Zero-point vibrational energy (Hartree): 0.111894
Internal energy at 0 K (Hartree): -416.791554
Internal energy at 298.15 K (Hartree): -416.783413
Enthalpy at 298.15 K (Hartree): -416.782469
Free energy at 298.15 K (Hartree): -416.824394
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1554.3291253471
Atomization energy at 298.15 K (kcal/mol): -1562.552630792
Atomization enthalpy at 298.15 K (kcal/mol): -1570.84955479
Atomization free energy at 298.15 K (kcal/mol): -1451.807332436