Molecule SMILES: c1[nH]c(c(n1)O)CC#N
Rotational constants A, B, C (GHz): 3.26673, 1.18601, 0.90746
Dipole moment mu (Debye): 2.2004
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1194.624
Zero-point vibrational energy (Hartree): 0.102571
Internal energy at 0 K (Hartree): -432.920815
Internal energy at 298.15 K (Hartree): -432.9128
Enthalpy at 298.15 K (Hartree): -432.911855
Free energy at 298.15 K (Hartree): -432.954466
Heat capacity at 298.15 K (cal/mol K): 28.882
Atomization energy at 0 K (kcal/mol): -1486.837394852
Atomization energy at 298.15 K (kcal/mol): -1494.2507861781
Atomization enthalpy at 298.15 K (kcal/mol): -1501.954086662
Atomization free energy at 298.15 K (kcal/mol): -1391.2018857071