Molecule SMILES: CC1C(C#N)C1(C)C#N
Rotational constants A, B, C (GHz): 2.5268, 1.20292, 1.06515
Dipole moment mu (Debye): 2.8364
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2999
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1195.7028
Zero-point vibrational energy (Hartree): 0.134666
Internal energy at 0 K (Hartree): -380.896698
Internal energy at 298.15 K (Hartree): -380.88717
Enthalpy at 298.15 K (Hartree): -380.886226
Free energy at 298.15 K (Hartree): -380.930962
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -1756.641164492
Atomization energy at 298.15 K (kcal/mol): -1765.7720479511
Atomization enthalpy at 298.15 K (kcal/mol): -1775.254963959
Atomization free energy at 298.15 K (kcal/mol): -1641.8980062971