Molecule SMILES: CC12CC=CC1C2C#N
Rotational constants A, B, C (GHz): 2.31186, 1.67793, 1.33652
Dipole moment mu (Debye): 4.2565
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1038.875
Zero-point vibrational energy (Hartree): 0.148388
Internal energy at 0 K (Hartree): -364.834013
Internal energy at 298.15 K (Hartree): -364.825954
Enthalpy at 298.15 K (Hartree): -364.82501
Free energy at 298.15 K (Hartree): -364.866342
Heat capacity at 298.15 K (cal/mol K): 31.18
Atomization energy at 0 K (kcal/mol): -1865.9099341711
Atomization energy at 298.15 K (kcal/mol): -1876.8518086041
Atomization enthalpy at 298.15 K (kcal/mol): -1886.927720617
Atomization free energy at 298.15 K (kcal/mol): -1743.575172094