Molecule SMILES: CC1=CCC(C)(C1)C#N
Rotational constants A, B, C (GHz): 3.10184, 1.07429, 1.03791
Dipole moment mu (Debye): 4.2807
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1279.8752
Zero-point vibrational energy (Hartree): 0.170721
Internal energy at 0 K (Hartree): -366.057504
Internal energy at 298.15 K (Hartree): -366.048332
Enthalpy at 298.15 K (Hartree): -366.047388
Free energy at 298.15 K (Hartree): -366.091143
Heat capacity at 298.15 K (cal/mol K): 34.684
Atomization energy at 0 K (kcal/mol): -2005.8099281761
Atomization energy at 298.15 K (kcal/mol): -2017.8304905801
Atomization enthalpy at 298.15 K (kcal/mol): -2029.092394603
Atomization free energy at 298.15 K (kcal/mol): -1870.9262411171