Molecule SMILES: OC1C=CC2(OC12)C#N
Rotational constants A, B, C (GHz): 4.31491, 1.21393, 1.05987
Dipole moment mu (Debye): 3.0493
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1078.5379
Zero-point vibrational energy (Hartree): 0.100984
Internal energy at 0 K (Hartree): -436.670054
Internal energy at 298.15 K (Hartree): -436.662625
Enthalpy at 298.15 K (Hartree): -436.661681
Free energy at 298.15 K (Hartree): -436.702005
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1490.3577203421
Atomization energy at 298.15 K (kcal/mol): -1498.1394594511
Atomization enthalpy at 298.15 K (kcal/mol): -1505.843387444
Atomization free energy at 298.15 K (kcal/mol): -1394.0156360631