Molecule SMILES: COC(CO)C(=O)C#N
Rotational constants A, B, C (GHz): 2.07686, 1.31914, 1.00475
Dipole moment mu (Debye): 4.1148
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0919
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1219.1454
Zero-point vibrational energy (Hartree): 0.121177
Internal energy at 0 K (Hartree): -475.016743
Internal energy at 298.15 K (Hartree): -475.006779
Enthalpy at 298.15 K (Hartree): -475.005834
Free energy at 298.15 K (Hartree): -475.052452
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -1570.8897153661
Atomization energy at 298.15 K (kcal/mol): -1578.857197139
Atomization enthalpy at 298.15 K (kcal/mol): -1587.746489633
Atomization free energy at 298.15 K (kcal/mol): -1463.2788244651