Molecule SMILES: OC12CC1(CCC2)C#N
Rotational constants A, B, C (GHz): 2.54271, 1.5803, 1.19945
Dipole moment mu (Debye): 3.8224
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1067.8934
Zero-point vibrational energy (Hartree): 0.148385
Internal energy at 0 K (Hartree): -401.968525
Internal energy at 298.15 K (Hartree): -401.960203
Enthalpy at 298.15 K (Hartree): -401.959259
Free energy at 298.15 K (Hartree): -402.00121
Heat capacity at 298.15 K (cal/mol K): 32.029
Atomization energy at 0 K (kcal/mol): -1813.6415720161
Atomization energy at 298.15 K (kcal/mol): -1824.417784073
Atomization enthalpy at 298.15 K (kcal/mol): -1834.493696086
Atomization free energy at 298.15 K (kcal/mol): -1691.2741794711