Molecule SMILES: CC1CC(C)C(C1)C#N
Rotational constants A, B, C (GHz): 2.44917, 1.18067, 0.85466
Dipole moment mu (Debye): 4.2465
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.3042
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.3431
Electronic spatial extent r2 (Bohr^2): 1405.5104
Zero-point vibrational energy (Hartree): 0.195052
Internal energy at 0 K (Hartree): -367.260234
Internal energy at 298.15 K (Hartree): -367.250702
Enthalpy at 298.15 K (Hartree): -367.249758
Free energy at 298.15 K (Hartree): -367.295129
Heat capacity at 298.15 K (cal/mol K): 35.692
Atomization energy at 0 K (kcal/mol): -2132.6822078321
Atomization energy at 298.15 K (kcal/mol): -2146.2539724841
Atomization enthalpy at 298.15 K (kcal/mol): -2158.701868517
Atomization free energy at 298.15 K (kcal/mol): -1985.215710305