Molecule SMILES: O=C1C=CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.50201, 1.60304, 1.42663
Dipole moment mu (Debye): 5.1513
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 953.1949
Zero-point vibrational energy (Hartree): 0.102207
Internal energy at 0 K (Hartree): -399.57558
Internal energy at 298.15 K (Hartree): -399.568504
Enthalpy at 298.15 K (Hartree): -399.56756
Free energy at 298.15 K (Hartree): -399.607348
Heat capacity at 298.15 K (cal/mol K): 26.802
Atomization energy at 0 K (kcal/mol): -1567.7502878391
Atomization energy at 298.15 K (kcal/mol): -1575.7541651341
Atomization enthalpy at 298.15 K (kcal/mol): -1583.458093127
Atomization free energy at 298.15 K (kcal/mol): -1471.5493930851