Molecule SMILES: c1c(c(c[nH]1)O)CC#N
Rotational constants A, B, C (GHz): 3.18093, 1.17144, 0.86064
Dipole moment mu (Debye): 5.4038
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1245.5038
Zero-point vibrational energy (Hartree): 0.113329
Internal energy at 0 K (Hartree): -416.852502
Internal energy at 298.15 K (Hartree): -416.843992
Enthalpy at 298.15 K (Hartree): -416.843048
Free energy at 298.15 K (Hartree): -416.886619
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1592.5745438791
Atomization energy at 298.15 K (kcal/mol): -1600.5664985031
Atomization enthalpy at 298.15 K (kcal/mol): -1608.863422501
Atomization free energy at 298.15 K (kcal/mol): -1490.854079961