Molecule SMILES: COC1(CC1)C(O)C#N
Rotational constants A, B, C (GHz): 2.05964, 1.47864, 1.10146
Dipole moment mu (Debye): 3.6165
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1169.2735
Zero-point vibrational energy (Hartree): 0.145046
Internal energy at 0 K (Hartree): -439.05954
Internal energy at 298.15 K (Hartree): -439.049749
Enthalpy at 298.15 K (Hartree): -439.048805
Free energy at 298.15 K (Hartree): -439.094613
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -1734.0784508881
Atomization energy at 298.15 K (kcal/mol): -1743.9322247151
Atomization enthalpy at 298.15 K (kcal/mol): -1754.008136728
Atomization free energy at 298.15 K (kcal/mol): -1612.9535261631