Molecule SMILES: CC1(OCOC1=O)C#N
Rotational constants A, B, C (GHz): 2.16589, 1.65497, 1.46142
Dipole moment mu (Debye): 3.6493
Isotropic polarizability alpha (Bohr^3): 61.66
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 969.3572
Zero-point vibrational energy (Hartree): 0.100137
Internal energy at 0 K (Hartree): -473.865728
Internal energy at 298.15 K (Hartree): -473.857553
Enthalpy at 298.15 K (Hartree): -473.856609
Free energy at 298.15 K (Hartree): -473.898716
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1476.4690636451
Atomization energy at 298.15 K (kcal/mol): -1483.782053531
Atomization enthalpy at 298.15 K (kcal/mol): -1491.4859815241
Atomization free energy at 298.15 K (kcal/mol): -1380.521682527