Molecule SMILES: CC(C)C1(CCC1)C#N
Rotational constants A, B, C (GHz): 1.92257, 1.46334, 1.20804
Dipole moment mu (Debye): 4.0201
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2994
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1214.6267
Zero-point vibrational energy (Hartree): 0.193565
Internal energy at 0 K (Hartree): -367.230705
Internal energy at 298.15 K (Hartree): -367.220827
Enthalpy at 298.15 K (Hartree): -367.219882
Free energy at 298.15 K (Hartree): -367.26524
Heat capacity at 298.15 K (cal/mol K): 36.921
Atomization energy at 0 K (kcal/mol): -2114.1524945711
Atomization energy at 298.15 K (kcal/mol): -2127.5071411091
Atomization enthalpy at 298.15 K (kcal/mol): -2139.954409633
Atomization free energy at 298.15 K (kcal/mol): -1966.4600938041