Molecule SMILES: CC(CC#N)C1CC1
Rotational constants A, B, C (GHz): 4.4834, 1.08334, 0.94662
Dipole moment mu (Debye): 4.1618
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2912
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1240.177
Zero-point vibrational energy (Hartree): 0.164999
Internal energy at 0 K (Hartree): -327.938462
Internal energy at 298.15 K (Hartree): -327.929699
Enthalpy at 298.15 K (Hartree): -327.928755
Free energy at 298.15 K (Hartree): -327.972083
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1834.958052746
Atomization energy at 298.15 K (kcal/mol): -1846.3460860781
Atomization enthalpy at 298.15 K (kcal/mol): -1857.015621605
Atomization free energy at 298.15 K (kcal/mol): -1709.1901889301