Molecule SMILES: C1CC1(CCO)CC#N
Rotational constants A, B, C (GHz): 1.8253, 1.2043, 0.83491
Dipole moment mu (Debye): 4.4624
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1421.6444
Zero-point vibrational energy (Hartree): 0.169828
Internal energy at 0 K (Hartree): -403.14644
Internal energy at 298.15 K (Hartree): -403.136497
Enthalpy at 298.15 K (Hartree): -403.135553
Free energy at 298.15 K (Hartree): -403.182221
Heat capacity at 298.15 K (cal/mol K): 35.793
Atomization energy at 0 K (kcal/mol): -1924.9422158371
Atomization energy at 298.15 K (kcal/mol): -1936.4783412931
Atomization enthalpy at 298.15 K (kcal/mol): -1947.740245316
Atomization free energy at 298.15 K (kcal/mol): -1791.1466293841