Molecule SMILES: C1CC(C1)CC#N
Rotational constants A, B, C (GHz): 7.27772, 1.46563, 1.29628
Dipole moment mu (Debye): 4.0444
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.3057
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 912.7364
Zero-point vibrational energy (Hartree): 0.137855
Internal energy at 0 K (Hartree): -288.650589
Internal energy at 298.15 K (Hartree): -288.643582
Enthalpy at 298.15 K (Hartree): -288.642638
Free energy at 298.15 K (Hartree): -288.682013
Heat capacity at 298.15 K (cal/mol K): 25.316
Atomization energy at 0 K (kcal/mol): -1558.505825251
Atomization energy at 298.15 K (kcal/mol): -1568.329478646
Atomization enthalpy at 298.15 K (kcal/mol): -1577.220653667
Atomization free energy at 298.15 K (kcal/mol): -1453.857404339