Molecule SMILES: OC1C(O)C1(C=O)C#N
Rotational constants A, B, C (GHz): 2.42765, 1.34456, 1.2582
Dipole moment mu (Debye): 1.7096
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1045.9695
Zero-point vibrational energy (Hartree): 0.098605
Internal energy at 0 K (Hartree): -473.819681
Internal energy at 298.15 K (Hartree): -473.811109
Enthalpy at 298.15 K (Hartree): -473.810165
Free energy at 298.15 K (Hartree): -473.852638
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1447.5741567221
Atomization energy at 298.15 K (kcal/mol): -1454.638025535
Atomization enthalpy at 298.15 K (kcal/mol): -1462.341953528
Atomization free energy at 298.15 K (kcal/mol): -1351.607322825