Molecule SMILES: CN1C2CC=CC12C#N
Rotational constants A, B, C (GHz): 2.71673, 1.49402, 1.25383
Dipole moment mu (Debye): 5.2678
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1053.0576
Zero-point vibrational energy (Hartree): 0.136491
Internal energy at 0 K (Hartree): -380.861473
Internal energy at 298.15 K (Hartree): -380.853534
Enthalpy at 298.15 K (Hartree): -380.85259
Free energy at 298.15 K (Hartree): -380.893706
Heat capacity at 298.15 K (cal/mol K): 30.415
Atomization energy at 0 K (kcal/mol): -1734.537159967
Atomization energy at 298.15 K (kcal/mol): -1744.6651552271
Atomization enthalpy at 298.15 K (kcal/mol): -1754.148071235
Atomization free energy at 298.15 K (kcal/mol): -1618.519530993