Molecule SMILES: CCC1C(C)C1(C)C#N
Rotational constants A, B, C (GHz): 2.32288, 1.06511, 0.95558
Dipole moment mu (Debye): 4.5598
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1403.6715
Zero-point vibrational energy (Hartree): 0.192408
Internal energy at 0 K (Hartree): -367.231292
Internal energy at 298.15 K (Hartree): -367.220572
Enthalpy at 298.15 K (Hartree): -367.219628
Free energy at 298.15 K (Hartree): -367.267091
Heat capacity at 298.15 K (cal/mol K): 38.623
Atomization energy at 0 K (kcal/mol): -2114.5208423541
Atomization energy at 298.15 K (kcal/mol): -2127.3471263141
Atomization enthalpy at 298.15 K (kcal/mol): -2139.795022347
Atomization free energy at 298.15 K (kcal/mol): -1967.6216129631