Molecule SMILES: Cc1c[nH]c(c1C#N)O
Rotational constants A, B, C (GHz): 1.97553, 1.9082, 0.9765
Dipole moment mu (Debye): 4.9175
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1137.2987
Zero-point vibrational energy (Hartree): 0.113427
Internal energy at 0 K (Hartree): -416.872722
Internal energy at 298.15 K (Hartree): -416.864185
Enthalpy at 298.15 K (Hartree): -416.863241
Free energy at 298.15 K (Hartree): -416.905878
Heat capacity at 298.15 K (cal/mol K): 31.269
Atomization energy at 0 K (kcal/mol): -1605.2627758591
Atomization energy at 298.15 K (kcal/mol): -1613.2377877401
Atomization enthalpy at 298.15 K (kcal/mol): -1621.534711738
Atomization free energy at 298.15 K (kcal/mol): -1502.939275792