Molecule SMILES: O=C1C=CC2CC12C#N
Rotational constants A, B, C (GHz): 2.66388, 1.71258, 1.21934
Dipole moment mu (Debye): 6.2068
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 985.0071
Zero-point vibrational energy (Hartree): 0.102081
Internal energy at 0 K (Hartree): -399.578628
Internal energy at 298.15 K (Hartree): -399.571477
Enthalpy at 298.15 K (Hartree): -399.570533
Free energy at 298.15 K (Hartree): -399.61029
Heat capacity at 298.15 K (cal/mol K): 27.206
Atomization energy at 0 K (kcal/mol): -1569.662935271
Atomization energy at 298.15 K (kcal/mol): -1577.6197493911
Atomization enthalpy at 298.15 K (kcal/mol): -1585.323677384
Atomization free energy at 298.15 K (kcal/mol): -1473.395524563