Molecule SMILES: CC1CC=CC(C1)C#N
Rotational constants A, B, C (GHz): 2.39051, 1.33991, 1.01675
Dipole moment mu (Debye): 4.1115
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1240.2144
Zero-point vibrational energy (Hartree): 0.172558
Internal energy at 0 K (Hartree): -366.053934
Internal energy at 298.15 K (Hartree): -366.045321
Enthalpy at 298.15 K (Hartree): -366.044377
Free energy at 298.15 K (Hartree): -366.087202
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -2003.5697210461
Atomization energy at 298.15 K (kcal/mol): -2015.9410609811
Atomization enthalpy at 298.15 K (kcal/mol): -2027.202965004
Atomization free energy at 298.15 K (kcal/mol): -1868.4532281481