Molecule SMILES: Cc1cocc1C#N
Rotational constants A, B, C (GHz): 3.45129, 1.92646, 1.24587
Dipole moment mu (Debye): 3.8433
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 899.4936
Zero-point vibrational energy (Hartree): 0.096504
Internal energy at 0 K (Hartree): -361.513523
Internal energy at 298.15 K (Hartree): -361.506483
Enthalpy at 298.15 K (Hartree): -361.505539
Free energy at 298.15 K (Hartree): -361.545031
Heat capacity at 298.15 K (cal/mol K): 25.265
Atomization energy at 0 K (kcal/mol): -1432.6570127741
Atomization energy at 298.15 K (kcal/mol): -1439.79430014
Atomization enthalpy at 298.15 K (kcal/mol): -1446.905859637
Atomization free energy at 298.15 K (kcal/mol): -1345.420084085