Molecule SMILES: CC1=C(C)C(CC1)C#N
Rotational constants A, B, C (GHz): 2.36146, 1.34719, 1.03109
Dipole moment mu (Debye): 4.2155
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1245.7031
Zero-point vibrational energy (Hartree): 0.170853
Internal energy at 0 K (Hartree): -366.061546
Internal energy at 298.15 K (Hartree): -366.052085
Enthalpy at 298.15 K (Hartree): -366.051141
Free energy at 298.15 K (Hartree): -366.095913
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -2008.3463195541
Atomization energy at 298.15 K (kcal/mol): -2020.1855318571
Atomization enthalpy at 298.15 K (kcal/mol): -2031.44743588
Atomization free energy at 298.15 K (kcal/mol): -1873.9194590471