Molecule SMILES: CC1C(OC1C#N)C#N
Rotational constants A, B, C (GHz): 3.73859, 1.05417, 0.88575
Dipole moment mu (Debye): 2.7261
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.3105
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1246.6995
Zero-point vibrational energy (Hartree): 0.111882
Internal energy at 0 K (Hartree): -416.807609
Internal energy at 298.15 K (Hartree): -416.798931
Enthalpy at 298.15 K (Hartree): -416.797987
Free energy at 298.15 K (Hartree): -416.841952
Heat capacity at 298.15 K (cal/mol K): 30.301
Atomization energy at 0 K (kcal/mol): -1564.4037823421
Atomization energy at 298.15 K (kcal/mol): -1572.290315454
Atomization enthalpy at 298.15 K (kcal/mol): -1580.587239452
Atomization free energy at 298.15 K (kcal/mol): -1462.825135458