Molecule SMILES: CC12CC1(CN2)C#N
Rotational constants A, B, C (GHz): 3.24446, 1.84022, 1.50625
Dipole moment mu (Debye): 4.4309
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 885.3962
Zero-point vibrational energy (Hartree): 0.131184
Internal energy at 0 K (Hartree): -342.764254
Internal energy at 298.15 K (Hartree): -342.756748
Enthalpy at 298.15 K (Hartree): -342.755804
Free energy at 298.15 K (Hartree): -342.795844
Heat capacity at 298.15 K (cal/mol K): 28.239
Atomization energy at 0 K (kcal/mol): -1577.379413444
Atomization energy at 298.15 K (kcal/mol): -1586.8899398481
Atomization enthalpy at 298.15 K (kcal/mol): -1595.78048736
Atomization free energy at 298.15 K (kcal/mol): -1470.0854145881