Molecule SMILES: OC1C=CC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.04532, 1.19032, 1.04983
Dipole moment mu (Debye): 4.5683
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1121.6163
Zero-point vibrational energy (Hartree): 0.125073
Internal energy at 0 K (Hartree): -400.752027
Internal energy at 298.15 K (Hartree): -400.744199
Enthalpy at 298.15 K (Hartree): -400.743254
Free energy at 298.15 K (Hartree): -400.784286
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1678.1297484481
Atomization energy at 298.15 K (kcal/mol): -1687.438844463
Atomization enthalpy at 298.15 K (kcal/mol): -1696.328136957
Atomization free energy at 298.15 K (kcal/mol): -1568.865998841