Molecule SMILES: OC12COC1C2C#N
Rotational constants A, B, C (GHz): 3.45051, 1.85706, 1.53453
Dipole moment mu (Debye): 4.0281
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 820.6798
Zero-point vibrational energy (Hartree): 0.094898
Internal energy at 0 K (Hartree): -398.554011
Internal energy at 298.15 K (Hartree): -398.547017
Enthalpy at 298.15 K (Hartree): -398.546073
Free energy at 298.15 K (Hartree): -398.585173
Heat capacity at 298.15 K (cal/mol K): 25.882
Atomization energy at 0 K (kcal/mol): -1321.3877444031
Atomization energy at 298.15 K (kcal/mol): -1328.553269674
Atomization enthalpy at 298.15 K (kcal/mol): -1335.664829171
Atomization free energy at 298.15 K (kcal/mol): -1233.677673928