Molecule SMILES: OC12CC1(CC=C2)C#N
Rotational constants A, B, C (GHz): 2.56401, 1.6651, 1.24907
Dipole moment mu (Debye): 4.4652
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1011.3469
Zero-point vibrational energy (Hartree): 0.124726
Internal energy at 0 K (Hartree): -400.759429
Internal energy at 298.15 K (Hartree): -400.751699
Enthalpy at 298.15 K (Hartree): -400.750755
Free energy at 298.15 K (Hartree): -400.791368
Heat capacity at 298.15 K (cal/mol K): 30.247
Atomization energy at 0 K (kcal/mol): -1682.7745700661
Atomization energy at 298.15 K (kcal/mol): -1692.1451619631
Atomization enthalpy at 298.15 K (kcal/mol): -1701.035081966
Atomization free energy at 298.15 K (kcal/mol): -1573.310017579