Molecule SMILES: OC12C3CC(C13)C2C#N
Rotational constants A, B, C (GHz): 2.58508, 1.71386, 1.29345
Dipole moment mu (Debye): 3.3455
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 984.0623
Zero-point vibrational energy (Hartree): 0.1251
Internal energy at 0 K (Hartree): -400.706386
Internal energy at 298.15 K (Hartree): -400.699082
Enthalpy at 298.15 K (Hartree): -400.698137
Free energy at 298.15 K (Hartree): -400.737993
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1649.4896101791
Atomization energy at 298.15 K (kcal/mol): -1659.12752091
Atomization enthalpy at 298.15 K (kcal/mol): -1668.016813404
Atomization free energy at 298.15 K (kcal/mol): -1539.816724704