Molecule SMILES: OC1C2CC1C(C2)C#N
Rotational constants A, B, C (GHz): 4.02161, 1.12454, 1.07123
Dipole moment mu (Debye): 3.146
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1149.3691
Zero-point vibrational energy (Hartree): 0.149599
Internal energy at 0 K (Hartree): -401.947883
Internal energy at 298.15 K (Hartree): -401.940136
Enthalpy at 298.15 K (Hartree): -401.939192
Free energy at 298.15 K (Hartree): -401.980021
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1800.6885312381
Atomization energy at 298.15 K (kcal/mol): -1811.8255609701
Atomization enthalpy at 298.15 K (kcal/mol): -1821.901472983
Atomization free energy at 298.15 K (kcal/mol): -1677.9778912701