Molecule SMILES: CC(C)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.89479, 1.62789, 1.39491
Dipole moment mu (Debye): 3.9979
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2972
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 998.0993
Zero-point vibrational energy (Hartree): 0.16443
Internal energy at 0 K (Hartree): -327.935289
Internal energy at 298.15 K (Hartree): -327.926417
Enthalpy at 298.15 K (Hartree): -327.925473
Free energy at 298.15 K (Hartree): -327.968515
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1832.966966689
Atomization energy at 298.15 K (kcal/mol): -1844.2866015401
Atomization enthalpy at 298.15 K (kcal/mol): -1854.956137067
Atomization free energy at 298.15 K (kcal/mol): -1706.9512368181