Molecule SMILES: CC1C(C)(C)C1(C)C#N
Rotational constants A, B, C (GHz): 1.98294, 1.41371, 1.17913
Dipole moment mu (Debye): 4.4111
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1230.4503
Zero-point vibrational energy (Hartree): 0.191514
Internal energy at 0 K (Hartree): -367.234589
Internal energy at 298.15 K (Hartree): -367.223766
Enthalpy at 298.15 K (Hartree): -367.222822
Free energy at 298.15 K (Hartree): -367.26959
Heat capacity at 298.15 K (cal/mol K): 39.733
Atomization energy at 0 K (kcal/mol): -2116.5897395271
Atomization energy at 298.15 K (kcal/mol): -2129.3513900601
Atomization enthalpy at 298.15 K (kcal/mol): -2141.799286093
Atomization free energy at 298.15 K (kcal/mol): -1969.1897579541