Molecule SMILES: c1cc([nH]c1)OCC#N
Rotational constants A, B, C (GHz): 3.9982, 1.04444, 0.9074
Dipole moment mu (Debye): 3.8867
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1244.2598
Zero-point vibrational energy (Hartree): 0.113767
Internal energy at 0 K (Hartree): -416.835082
Internal energy at 298.15 K (Hartree): -416.827037
Enthalpy at 298.15 K (Hartree): -416.826093
Free energy at 298.15 K (Hartree): -416.868772
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1581.643337099
Atomization energy at 298.15 K (kcal/mol): -1589.927083408
Atomization enthalpy at 298.15 K (kcal/mol): -1598.224007406
Atomization free energy at 298.15 K (kcal/mol): -1479.654926838