Molecule SMILES: OC1C2OCOC12C#N
Rotational constants A, B, C (GHz): 2.70752, 1.5583, 1.24927
Dipole moment mu (Debye): 3.8356
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 988.1256
Zero-point vibrational energy (Hartree): 0.100776
Internal energy at 0 K (Hartree): -473.790682
Internal energy at 298.15 K (Hartree): -473.783129
Enthalpy at 298.15 K (Hartree): -473.782185
Free energy at 298.15 K (Hartree): -473.822809
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1429.3770232311
Atomization energy at 298.15 K (kcal/mol): -1437.080323715
Atomization enthalpy at 298.15 K (kcal/mol): -1444.784251708
Atomization free energy at 298.15 K (kcal/mol): -1332.889356864