Molecule SMILES: OC12C3CC1OC23C#N
Rotational constants A, B, C (GHz): 2.80089, 1.58372, 1.30036
Dipole moment mu (Debye): 4.3902
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 971.2679
Zero-point vibrational energy (Hartree): 0.100759
Internal energy at 0 K (Hartree): -436.617332
Internal energy at 298.15 K (Hartree): -436.610179
Enthalpy at 298.15 K (Hartree): -436.609235
Free energy at 298.15 K (Hartree): -436.648883
Heat capacity at 298.15 K (cal/mol K): 27.702
Atomization energy at 0 K (kcal/mol): -1457.274190844
Atomization energy at 298.15 K (kcal/mol): -1465.229122437
Atomization enthalpy at 298.15 K (kcal/mol): -1472.93305043
Atomization free energy at 298.15 K (kcal/mol): -1360.681102965