Molecule SMILES: COC(CO)C#N
Rotational constants A, B, C (GHz): 3.02762, 2.44384, 1.58808
Dipole moment mu (Debye): 4.1035
Isotropic polarizability alpha (Bohr^3): 54.35
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 789.0501
Zero-point vibrational energy (Hartree): 0.112033
Internal energy at 0 K (Hartree): -361.704536
Internal energy at 298.15 K (Hartree): -361.696577
Enthalpy at 298.15 K (Hartree): -361.695633
Free energy at 298.15 K (Hartree): -361.736878
Heat capacity at 298.15 K (cal/mol K): 26.979
Atomization energy at 0 K (kcal/mol): -1319.3489676621
Atomization energy at 298.15 K (kcal/mol): -1326.796871983
Atomization enthalpy at 298.15 K (kcal/mol): -1334.502054994
Atomization free energy at 298.15 K (kcal/mol): -1228.13551444