Molecule SMILES: OC(C#N)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.31859, 1.148, 1.0613
Dipole moment mu (Debye): 4.0828
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1141.2818
Zero-point vibrational energy (Hartree): 0.101372
Internal energy at 0 K (Hartree): -436.712401
Internal energy at 298.15 K (Hartree): -436.704471
Enthalpy at 298.15 K (Hartree): -436.703527
Free energy at 298.15 K (Hartree): -436.745752
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1516.930843965
Atomization energy at 298.15 K (kcal/mol): -1524.398201065
Atomization enthalpy at 298.15 K (kcal/mol): -1532.102129058
Atomization free energy at 298.15 K (kcal/mol): -1421.467272286