Molecule SMILES: COC1(C#N)C(C)C1O
Rotational constants A, B, C (GHz): 2.08802, 1.4152, 1.17666
Dipole moment mu (Debye): 2.9834
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1157.9354
Zero-point vibrational energy (Hartree): 0.144789
Internal energy at 0 K (Hartree): -439.065301
Internal energy at 298.15 K (Hartree): -439.055212
Enthalpy at 298.15 K (Hartree): -439.054268
Free energy at 298.15 K (Hartree): -439.10031
Heat capacity at 298.15 K (cal/mol K): 35.629
Atomization energy at 0 K (kcal/mol): -1737.693530237
Atomization energy at 298.15 K (kcal/mol): -1747.3603063821
Atomization enthalpy at 298.15 K (kcal/mol): -1757.436218395
Atomization free energy at 298.15 K (kcal/mol): -1616.528444936