Molecule SMILES: Cc1c(c[nH]c1C#N)O
Rotational constants A, B, C (GHz): 3.24168, 1.27984, 0.92286
Dipole moment mu (Debye): 3.284
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1180.7861
Zero-point vibrational energy (Hartree): 0.112946
Internal energy at 0 K (Hartree): -416.864262
Internal energy at 298.15 K (Hartree): -416.855481
Enthalpy at 298.15 K (Hartree): -416.854537
Free energy at 298.15 K (Hartree): -416.897726
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1599.954049719
Atomization energy at 298.15 K (kcal/mol): -1607.7759494041
Atomization enthalpy at 298.15 K (kcal/mol): -1616.072873402
Atomization free energy at 298.15 K (kcal/mol): -1497.823822424