Molecule SMILES: OC12C3C4C1C4(C#N)C23
Rotational constants A, B, C (GHz): 4.50496, 1.21633, 1.16384
Dipole moment mu (Debye): 3.5662
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1034.6796
Zero-point vibrational energy (Hartree): 0.100336
Internal energy at 0 K (Hartree): -399.445236
Internal energy at 298.15 K (Hartree): -399.438245
Enthalpy at 298.15 K (Hartree): -399.437301
Free energy at 298.15 K (Hartree): -399.476512
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1485.9582547431
Atomization energy at 298.15 K (kcal/mol): -1494.0154703031
Atomization enthalpy at 298.15 K (kcal/mol): -1501.719398296
Atomization free energy at 298.15 K (kcal/mol): -1389.448625561