Molecule SMILES: CC1(CC=CCO1)C#N
Rotational constants A, B, C (GHz): 2.28321, 1.56337, 1.43522
Dipole moment mu (Debye): 3.3198
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1038.3663
Zero-point vibrational energy (Hartree): 0.14763
Internal energy at 0 K (Hartree): -401.971486
Internal energy at 298.15 K (Hartree): -401.963044
Enthalpy at 298.15 K (Hartree): -401.9621
Free energy at 298.15 K (Hartree): -402.004196
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1815.4996261651
Atomization energy at 298.15 K (kcal/mol): -1826.2005371421
Atomization enthalpy at 298.15 K (kcal/mol): -1836.276449155
Atomization free energy at 298.15 K (kcal/mol): -1693.1479213451