Molecule SMILES: CC1CC(CC=C1)C#N
Rotational constants A, B, C (GHz): 2.37824, 1.36386, 1.1244
Dipole moment mu (Debye): 3.8696
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1192.1457
Zero-point vibrational energy (Hartree): 0.172631
Internal energy at 0 K (Hartree): -366.054017
Internal energy at 298.15 K (Hartree): -366.045427
Enthalpy at 298.15 K (Hartree): -366.044483
Free energy at 298.15 K (Hartree): -366.087219
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -2003.621804293
Atomization energy at 298.15 K (kcal/mol): -2016.0075769351
Atomization enthalpy at 298.15 K (kcal/mol): -2027.269480958
Atomization free energy at 298.15 K (kcal/mol): -1868.4638958011