Molecule SMILES: CC1(COC1C=O)C#N
Rotational constants A, B, C (GHz): 2.81219, 1.20823, 1.11015
Dipole moment mu (Debye): 1.2054
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1135.7074
Zero-point vibrational energy (Hartree): 0.122059
Internal energy at 0 K (Hartree): -437.879323
Internal energy at 298.15 K (Hartree): -437.870364
Enthalpy at 298.15 K (Hartree): -437.86942
Free energy at 298.15 K (Hartree): -437.913681
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1621.3332813491
Atomization energy at 298.15 K (kcal/mol): -1629.932037176
Atomization enthalpy at 298.15 K (kcal/mol): -1638.821957179
Atomization free energy at 298.15 K (kcal/mol): -1513.130649461