Molecule SMILES: COC(COC=O)C#N
Rotational constants A, B, C (GHz): 2.25183, 1.1036, 0.93781
Dipole moment mu (Debye): 5.9244
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1303.3296
Zero-point vibrational energy (Hartree): 0.121562
Internal energy at 0 K (Hartree): -475.033708
Internal energy at 298.15 K (Hartree): -475.023957
Enthalpy at 298.15 K (Hartree): -475.023013
Free energy at 298.15 K (Hartree): -475.069578
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1581.5354055511
Atomization energy at 298.15 K (kcal/mol): -1589.636546741
Atomization enthalpy at 298.15 K (kcal/mol): -1598.5264667441
Atomization free energy at 298.15 K (kcal/mol): -1474.025543599