Molecule SMILES: CC12CC(C=C1)C2C#N
Rotational constants A, B, C (GHz): 2.45466, 1.66162, 1.36837
Dipole moment mu (Debye): 4.145
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1019.5397
Zero-point vibrational energy (Hartree): 0.148424
Internal energy at 0 K (Hartree): -364.800929
Internal energy at 298.15 K (Hartree): -364.793163
Enthalpy at 298.15 K (Hartree): -364.792219
Free energy at 298.15 K (Hartree): -364.832863
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1845.1494264151
Atomization energy at 298.15 K (kcal/mol): -1856.2751609851
Atomization enthalpy at 298.15 K (kcal/mol): -1866.351072998
Atomization free energy at 298.15 K (kcal/mol): -1722.566798283