Molecule SMILES: CC1(CN2CC1C2)C#N
Rotational constants A, B, C (GHz): 2.8334, 1.56175, 1.31611
Dipole moment mu (Debye): 3.6262
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1028.8454
Zero-point vibrational energy (Hartree): 0.161675
Internal energy at 0 K (Hartree): -382.052319
Internal energy at 298.15 K (Hartree): -382.044609
Enthalpy at 298.15 K (Hartree): -382.043665
Free energy at 298.15 K (Hartree): -382.084165
Heat capacity at 298.15 K (cal/mol K): 30.709
Atomization energy at 0 K (kcal/mol): -1853.952122667
Atomization energy at 298.15 K (kcal/mol): -1866.000922976
Atomization enthalpy at 298.15 K (kcal/mol): -1876.669830994
Atomization free energy at 298.15 K (kcal/mol): -1724.320685938