Molecule SMILES: c1c[nH]c(c1CC#N)O
Rotational constants A, B, C (GHz): 3.43656, 1.30793, 0.96854
Dipole moment mu (Debye): 3.0623
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1137.7474
Zero-point vibrational energy (Hartree): 0.113611
Internal energy at 0 K (Hartree): -416.858335
Internal energy at 298.15 K (Hartree): -416.85017
Enthalpy at 298.15 K (Hartree): -416.849226
Free energy at 298.15 K (Hartree): -416.891639
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1596.2348038761
Atomization energy at 298.15 K (kcal/mol): -1604.4432491051
Atomization enthalpy at 298.15 K (kcal/mol): -1612.740173103
Atomization free energy at 298.15 K (kcal/mol): -1494.004175141