Molecule SMILES: OC1C2CC(OC12)C#N
Rotational constants A, B, C (GHz): 4.19088, 1.15242, 1.12938
Dipole moment mu (Debye): 2.5092
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1091.2008
Zero-point vibrational energy (Hartree): 0.125138
Internal energy at 0 K (Hartree): -437.872066
Internal energy at 298.15 K (Hartree): -437.864344
Enthalpy at 298.15 K (Hartree): -437.8634
Free energy at 298.15 K (Hartree): -437.904641
Heat capacity at 298.15 K (cal/mol K): 29.172
Atomization energy at 0 K (kcal/mol): -1616.7794485361
Atomization energy at 298.15 K (kcal/mol): -1626.1544329961
Atomization enthalpy at 298.15 K (kcal/mol): -1635.044352999
Atomization free energy at 298.15 K (kcal/mol): -1507.457968101