Molecule SMILES: OC12CC(C1)(OC2)C#N
Rotational constants A, B, C (GHz): 4.0018, 1.23357, 1.11335
Dipole moment mu (Debye): 4.8808
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1076.7511
Zero-point vibrational energy (Hartree): 0.124577
Internal energy at 0 K (Hartree): -437.868544
Internal energy at 298.15 K (Hartree): -437.860996
Enthalpy at 298.15 K (Hartree): -437.860052
Free energy at 298.15 K (Hartree): -437.900248
Heat capacity at 298.15 K (cal/mol K): 29.796
Atomization energy at 0 K (kcal/mol): -1614.5693618381
Atomization energy at 298.15 K (kcal/mol): -1624.053532864
Atomization enthalpy at 298.15 K (kcal/mol): -1632.943452867
Atomization free energy at 298.15 K (kcal/mol): -1504.701321064