Molecule SMILES: CC1CCC2OC12C#N
Rotational constants A, B, C (GHz): 2.48154, 1.58449, 1.15762
Dipole moment mu (Debye): 4.3342
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1095.0784
Zero-point vibrational energy (Hartree): 0.148264
Internal energy at 0 K (Hartree): -401.965858
Internal energy at 298.15 K (Hartree): -401.957674
Enthalpy at 298.15 K (Hartree): -401.95673
Free energy at 298.15 K (Hartree): -401.998483
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1811.9680055131
Atomization energy at 298.15 K (kcal/mol): -1822.8308138121
Atomization enthalpy at 298.15 K (kcal/mol): -1832.906725825
Atomization free energy at 298.15 K (kcal/mol): -1689.5629624281