Molecule SMILES: CC(C)CC1CC1C#N
Rotational constants A, B, C (GHz): 2.91242, 0.86079, 0.73105
Dipole moment mu (Debye): 4.2332
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1618.5558
Zero-point vibrational energy (Hartree): 0.193235
Internal energy at 0 K (Hartree): -367.229484
Internal energy at 298.15 K (Hartree): -367.219328
Enthalpy at 298.15 K (Hartree): -367.218384
Free energy at 298.15 K (Hartree): -367.265312
Heat capacity at 298.15 K (cal/mol K): 37.239
Atomization energy at 0 K (kcal/mol): -2113.3863060821
Atomization energy at 298.15 K (kcal/mol): -2126.5665051181
Atomization enthalpy at 298.15 K (kcal/mol): -2139.014401151
Atomization free energy at 298.15 K (kcal/mol): -1966.5052744521