Molecule SMILES: CC1(O)CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.22235, 1.49049, 1.38231
Dipole moment mu (Debye): 3.7018
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1059.0826
Zero-point vibrational energy (Hartree): 0.145039
Internal energy at 0 K (Hartree): -439.087778
Internal energy at 298.15 K (Hartree): -439.078295
Enthalpy at 298.15 K (Hartree): -439.077351
Free energy at 298.15 K (Hartree): -439.121398
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -1751.7980500301
Atomization energy at 298.15 K (kcal/mol): -1761.8450966291
Atomization enthalpy at 298.15 K (kcal/mol): -1771.921008642
Atomization free energy at 298.15 K (kcal/mol): -1629.7613547281