Molecule SMILES: OC1(CC2CC2C1)C#N
Rotational constants A, B, C (GHz): 3.52917, 1.22721, 1.20441
Dipole moment mu (Debye): 3.4658
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1094.3456
Zero-point vibrational energy (Hartree): 0.148795
Internal energy at 0 K (Hartree): -401.960977
Internal energy at 298.15 K (Hartree): -401.953027
Enthalpy at 298.15 K (Hartree): -401.952083
Free energy at 298.15 K (Hartree): -401.993079
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1808.9051340841
Atomization energy at 298.15 K (kcal/mol): -1819.9147794891
Atomization enthalpy at 298.15 K (kcal/mol): -1829.990691502
Atomization free energy at 298.15 K (kcal/mol): -1686.1719037921