Molecule SMILES: CC1(C)OC1(C=O)C#N
Rotational constants A, B, C (GHz): 1.99443, 1.75385, 1.07215
Dipole moment mu (Debye): 3.3538
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1120.3922
Zero-point vibrational energy (Hartree): 0.12005
Internal energy at 0 K (Hartree): -437.88944
Internal energy at 298.15 K (Hartree): -437.879947
Enthalpy at 298.15 K (Hartree): -437.879003
Free energy at 298.15 K (Hartree): -437.923502
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1627.6817899021
Atomization energy at 298.15 K (kcal/mol): -1635.945455923
Atomization enthalpy at 298.15 K (kcal/mol): -1644.835375926
Atomization free energy at 298.15 K (kcal/mol): -1519.29341535