Molecule SMILES: CC1=CCOC1CC#N
Rotational constants A, B, C (GHz): 2.88881, 1.15021, 0.86842
Dipole moment mu (Debye): 5.717
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1315.5335
Zero-point vibrational energy (Hartree): 0.147074
Internal energy at 0 K (Hartree): -401.97437
Internal energy at 298.15 K (Hartree): -401.965381
Enthalpy at 298.15 K (Hartree): -401.964437
Free energy at 298.15 K (Hartree): -402.008844
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1817.3093621211
Atomization energy at 298.15 K (kcal/mol): -1827.667025675
Atomization enthalpy at 298.15 K (kcal/mol): -1837.742937688
Atomization free energy at 298.15 K (kcal/mol): -1696.064583177