Molecule SMILES: CC1=CCOC1C#N
Rotational constants A, B, C (GHz): 2.81191, 2.09488, 1.35676
Dipole moment mu (Debye): 4.4495
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 905.6746
Zero-point vibrational energy (Hartree): 0.118746
Internal energy at 0 K (Hartree): -362.680109
Internal energy at 298.15 K (Hartree): -362.672451
Enthalpy at 298.15 K (Hartree): -362.671507
Free energy at 298.15 K (Hartree): -362.712411
Heat capacity at 298.15 K (cal/mol K): 27.259
Atomization energy at 0 K (kcal/mol): -1536.8486071341
Atomization energy at 298.15 K (kcal/mol): -1545.3751994261
Atomization enthalpy at 298.15 K (kcal/mol): -1553.672750933
Atomization free energy at 298.15 K (kcal/mol): -1436.738958819