Molecule SMILES: CC12OC1C(C=C2)C#N
Rotational constants A, B, C (GHz): 3.35805, 1.19936, 1.1307
Dipole moment mu (Debye): 3.0624
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1125.2021
Zero-point vibrational energy (Hartree): 0.123993
Internal energy at 0 K (Hartree): -400.754147
Internal energy at 298.15 K (Hartree): -400.746272
Enthalpy at 298.15 K (Hartree): -400.745328
Free energy at 298.15 K (Hartree): -400.786574
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1679.4600675281
Atomization energy at 298.15 K (kcal/mol): -1688.73967062
Atomization enthalpy at 298.15 K (kcal/mol): -1697.629590623
Atomization free energy at 298.15 K (kcal/mol): -1570.301739433