Molecule SMILES: CC1(O)CC1(O)CC#N
Rotational constants A, B, C (GHz): 3.27941, 1.06892, 0.94169
Dipole moment mu (Debye): 3.9793
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1271.7713
Zero-point vibrational energy (Hartree): 0.144493
Internal energy at 0 K (Hartree): -439.085214
Internal energy at 298.15 K (Hartree): -439.075394
Enthalpy at 298.15 K (Hartree): -439.07445
Free energy at 298.15 K (Hartree): -439.119655
Heat capacity at 298.15 K (cal/mol K): 36.434
Atomization energy at 0 K (kcal/mol): -1750.1891169541
Atomization energy at 298.15 K (kcal/mol): -1760.0246930201
Atomization enthalpy at 298.15 K (kcal/mol): -1770.100605033
Atomization free energy at 298.15 K (kcal/mol): -1628.667606541