Molecule SMILES: OC1COC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.21575, 1.49021, 1.32634
Dipole moment mu (Debye): 2.5283
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1018.1324
Zero-point vibrational energy (Hartree): 0.099006
Internal energy at 0 K (Hartree): -473.804232
Internal energy at 298.15 K (Hartree): -473.795815
Enthalpy at 298.15 K (Hartree): -473.794871
Free energy at 298.15 K (Hartree): -473.837638
Heat capacity at 298.15 K (cal/mol K): 29.851
Atomization energy at 0 K (kcal/mol): -1437.8797701811
Atomization energy at 298.15 K (kcal/mol): -1445.040902889
Atomization enthalpy at 298.15 K (kcal/mol): -1452.744830882
Atomization free energy at 298.15 K (kcal/mol): -1342.194687825