Molecule SMILES: CC1=CC(CC1)C#N
Rotational constants A, B, C (GHz): 4.64254, 1.29624, 1.08737
Dipole moment mu (Debye): 4.631
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1092.0741
Zero-point vibrational energy (Hartree): 0.143068
Internal energy at 0 K (Hartree): -326.766583
Internal energy at 298.15 K (Hartree): -326.758749
Enthalpy at 298.15 K (Hartree): -326.757805
Free energy at 298.15 K (Hartree): -326.798921
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1727.4450532491
Atomization energy at 298.15 K (kcal/mol): -1737.6389369541
Atomization enthalpy at 298.15 K (kcal/mol): -1747.122480471
Atomization free energy at 298.15 K (kcal/mol): -1614.2430571581