Molecule SMILES: CCC(C)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.18311, 1.15156, 1.02771
Dipole moment mu (Debye): 4.021
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1349.7239
Zero-point vibrational energy (Hartree): 0.192878
Internal energy at 0 K (Hartree): -367.229802
Internal energy at 298.15 K (Hartree): -367.219555
Enthalpy at 298.15 K (Hartree): -367.218611
Free energy at 298.15 K (Hartree): -367.265025
Heat capacity at 298.15 K (cal/mol K): 37.786
Atomization energy at 0 K (kcal/mol): -2113.5858539441
Atomization energy at 298.15 K (kcal/mol): -2126.7089496611
Atomization enthalpy at 298.15 K (kcal/mol): -2139.156845694
Atomization free energy at 298.15 K (kcal/mol): -1966.3251793691