Molecule SMILES: COc1cnoc1C#N
Rotational constants A, B, C (GHz): 2.37754, 1.54368, 0.94162
Dipole moment mu (Debye): 5.8118
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1150.5424
Zero-point vibrational energy (Hartree): 0.089294
Internal energy at 0 K (Hartree): -452.728133
Internal energy at 298.15 K (Hartree): -452.72031
Enthalpy at 298.15 K (Hartree): -452.719366
Free energy at 298.15 K (Hartree): -452.76119
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -1378.1986442091
Atomization energy at 298.15 K (kcal/mol): -1384.843964519
Atomization enthalpy at 298.15 K (kcal/mol): -1391.954896507
Atomization free energy at 298.15 K (kcal/mol): -1288.927958851