Molecule SMILES: CC1OC1(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.25611, 1.462, 1.09356
Dipole moment mu (Debye): 2.8347
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1138.2913
Zero-point vibrational energy (Hartree): 0.121997
Internal energy at 0 K (Hartree): -437.850559
Internal energy at 298.15 K (Hartree): -437.841745
Enthalpy at 298.15 K (Hartree): -437.840801
Free energy at 298.15 K (Hartree): -437.884472
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1603.283612473
Atomization energy at 298.15 K (kcal/mol): -1611.9733571051
Atomization enthalpy at 298.15 K (kcal/mol): -1620.863277108
Atomization free energy at 298.15 K (kcal/mol): -1494.80173908