Molecule SMILES: CC12CC(C1)C(=C2)C#N
Rotational constants A, B, C (GHz): 4.10081, 1.12443, 1.02605
Dipole moment mu (Debye): 4.8771
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1198.1048
Zero-point vibrational energy (Hartree): 0.148827
Internal energy at 0 K (Hartree): -364.809269
Internal energy at 298.15 K (Hartree): -364.801521
Enthalpy at 298.15 K (Hartree): -364.800577
Free energy at 298.15 K (Hartree): -364.841319
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1850.382851475
Atomization energy at 298.15 K (kcal/mol): -1861.5198812071
Atomization enthalpy at 298.15 K (kcal/mol): -1871.59579322
Atomization free energy at 298.15 K (kcal/mol): -1727.8730143871