Molecule SMILES: O=C1C2CC3C2C13C#N
Rotational constants A, B, C (GHz): 2.89121, 1.66665, 1.22048
Dipole moment mu (Debye): 5.7598
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 978.137
Zero-point vibrational energy (Hartree): 0.101777
Internal energy at 0 K (Hartree): -399.529783
Internal energy at 298.15 K (Hartree): -399.522875
Enthalpy at 298.15 K (Hartree): -399.521931
Free energy at 298.15 K (Hartree): -399.561234
Heat capacity at 298.15 K (cal/mol K): 26.496
Atomization energy at 0 K (kcal/mol): -1539.0122581661
Atomization energy at 298.15 K (kcal/mol): -1547.121556973
Atomization enthalpy at 298.15 K (kcal/mol): -1554.825484966
Atomization free energy at 298.15 K (kcal/mol): -1442.6124430591