Molecule SMILES: c1c[nH]c(c1C#N)CO
Rotational constants A, B, C (GHz): 2.29116, 1.49154, 0.91446
Dipole moment mu (Debye): 5.7461
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1193.492
Zero-point vibrational energy (Hartree): 0.114388
Internal energy at 0 K (Hartree): -416.860633
Internal energy at 298.15 K (Hartree): -416.852383
Enthalpy at 298.15 K (Hartree): -416.851439
Free energy at 298.15 K (Hartree): -416.894129
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1597.6768195581
Atomization energy at 298.15 K (kcal/mol): -1605.8319265221
Atomization enthalpy at 298.15 K (kcal/mol): -1614.12885052
Atomization free energy at 298.15 K (kcal/mol): -1495.5666725511