Molecule SMILES: CC(C)C1CC(N1)C#N
Rotational constants A, B, C (GHz): 4.44348, 0.81524, 0.72959
Dipole moment mu (Debye): 5.1372
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1575.3479
Zero-point vibrational energy (Hartree): 0.182373
Internal energy at 0 K (Hartree): -383.269392
Internal energy at 298.15 K (Hartree): -383.259671
Enthalpy at 298.15 K (Hartree): -383.258727
Free energy at 298.15 K (Hartree): -383.304238
Heat capacity at 298.15 K (cal/mol K): 35.817
Atomization energy at 0 K (kcal/mol): -1989.82476391
Atomization energy at 298.15 K (kcal/mol): -2002.3887491081
Atomization enthalpy at 298.15 K (kcal/mol): -2014.243649136
Atomization free energy at 298.15 K (kcal/mol): -1848.7048924091