Molecule SMILES: c1c(onc1O)CC#N
Rotational constants A, B, C (GHz): 4.21284, 0.98418, 0.80173
Dipole moment mu (Debye): 1.8828
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1297.5147
Zero-point vibrational energy (Hartree): 0.089452
Internal energy at 0 K (Hartree): -452.754728
Internal energy at 298.15 K (Hartree): -452.74701
Enthalpy at 298.15 K (Hartree): -452.746066
Free energy at 298.15 K (Hartree): -452.788121
Heat capacity at 298.15 K (cal/mol K): 27.665
Atomization energy at 0 K (kcal/mol): -1394.887246064
Atomization energy at 298.15 K (kcal/mol): -1401.598454819
Atomization enthalpy at 298.15 K (kcal/mol): -1408.709386807
Atomization free energy at 298.15 K (kcal/mol): -1305.82740373