Molecule SMILES: CC12OCOC1C2C#N
Rotational constants A, B, C (GHz): 2.40588, 1.66711, 1.34393
Dipole moment mu (Debye): 4.4664
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1002.1078
Zero-point vibrational energy (Hartree): 0.123883
Internal energy at 0 K (Hartree): -437.876988
Internal energy at 298.15 K (Hartree): -437.868815
Enthalpy at 298.15 K (Hartree): -437.867871
Free energy at 298.15 K (Hartree): -437.909883
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1619.8680478341
Atomization energy at 298.15 K (kcal/mol): -1628.960025735
Atomization enthalpy at 298.15 K (kcal/mol): -1637.849945738
Atomization free energy at 298.15 K (kcal/mol): -1510.747370279