Molecule SMILES: CC1(CCC2CC12)C#N
Rotational constants A, B, C (GHz): 2.50864, 1.48337, 1.31074
Dipole moment mu (Debye): 3.9456
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1086.1245
Zero-point vibrational energy (Hartree): 0.172542
Internal energy at 0 K (Hartree): -366.0379
Internal energy at 298.15 K (Hartree): -366.029594
Enthalpy at 298.15 K (Hartree): -366.02865
Free energy at 298.15 K (Hartree): -366.070365
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1993.50824174
Atomization energy at 298.15 K (kcal/mol): -2006.0722269381
Atomization enthalpy at 298.15 K (kcal/mol): -2017.334130961
Atomization free energy at 298.15 K (kcal/mol): -1857.8878591151