Molecule SMILES: OC12CC1(COC2)C#N
Rotational constants A, B, C (GHz): 2.59663, 1.60071, 1.21839
Dipole moment mu (Debye): 2.6109
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1020.854
Zero-point vibrational energy (Hartree): 0.124321
Internal energy at 0 K (Hartree): -437.883845
Internal energy at 298.15 K (Hartree): -437.875702
Enthalpy at 298.15 K (Hartree): -437.874758
Free energy at 298.15 K (Hartree): -437.916567
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1624.1708770471
Atomization energy at 298.15 K (kcal/mol): -1633.2816802181
Atomization enthalpy at 298.15 K (kcal/mol): -1642.171600221
Atomization free energy at 298.15 K (kcal/mol): -1514.9416404351