Molecule SMILES: CC1OC(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.75178, 1.28216, 1.06442
Dipole moment mu (Debye): 3.021
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1149.2032
Zero-point vibrational energy (Hartree): 0.123282
Internal energy at 0 K (Hartree): -437.921201
Internal energy at 298.15 K (Hartree): -437.912699
Enthalpy at 298.15 K (Hartree): -437.911755
Free energy at 298.15 K (Hartree): -437.954965
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -1647.6121032511
Atomization energy at 298.15 K (kcal/mol): -1656.497630691
Atomization enthalpy at 298.15 K (kcal/mol): -1665.3875506941
Atomization free energy at 298.15 K (kcal/mol): -1539.0367310171