Molecule SMILES: CC(=O)C1COC1C#N
Rotational constants A, B, C (GHz): 2.04156, 1.6383, 1.11252
Dipole moment mu (Debye): 4.7795
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1109.4894
Zero-point vibrational energy (Hartree): 0.122367
Internal energy at 0 K (Hartree): -437.888073
Internal energy at 298.15 K (Hartree): -437.879
Enthalpy at 298.15 K (Hartree): -437.878056
Free energy at 298.15 K (Hartree): -437.923359
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1626.8239850991
Atomization energy at 298.15 K (kcal/mol): -1635.3512049
Atomization enthalpy at 298.15 K (kcal/mol): -1644.241124903
Atomization free energy at 298.15 K (kcal/mol): -1519.2036815631