Molecule SMILES: OC12C(OC1=O)C2C#N
Rotational constants A, B, C (GHz): 2.38591, 1.56885, 1.29103
Dipole moment mu (Debye): 5.0978
Isotropic polarizability alpha (Bohr^3): 59.8
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 974.7751
Zero-point vibrational energy (Hartree): 0.07612
Internal energy at 0 K (Hartree): -472.610326
Internal energy at 298.15 K (Hartree): -472.6027
Enthalpy at 298.15 K (Hartree): -472.601756
Free energy at 298.15 K (Hartree): -472.642675
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1316.5446299411
Atomization energy at 298.15 K (kcal/mol): -1322.42501678
Atomization enthalpy at 298.15 K (kcal/mol): -1328.942952763
Atomization free energy at 298.15 K (kcal/mol): -1233.567232344