Molecule SMILES: COC1(CC(O)C1)C#N
Rotational constants A, B, C (GHz): 2.57141, 1.20549, 0.97624
Dipole moment mu (Debye): 2.5711
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1249.2639
Zero-point vibrational energy (Hartree): 0.145642
Internal energy at 0 K (Hartree): -439.071129
Internal energy at 298.15 K (Hartree): -439.061698
Enthalpy at 298.15 K (Hartree): -439.060754
Free energy at 298.15 K (Hartree): -439.105463
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -1741.3506526891
Atomization energy at 298.15 K (kcal/mol): -1751.4303297561
Atomization enthalpy at 298.15 K (kcal/mol): -1761.506241769
Atomization free energy at 298.15 K (kcal/mol): -1619.7619988131