Molecule SMILES: COC(CO)(C=O)C#N
Rotational constants A, B, C (GHz): 1.85408, 1.37595, 1.34484
Dipole moment mu (Debye): 3.5285
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1114.99
Zero-point vibrational energy (Hartree): 0.119949
Internal energy at 0 K (Hartree): -475.011878
Internal energy at 298.15 K (Hartree): -475.001568
Enthalpy at 298.15 K (Hartree): -475.000624
Free energy at 298.15 K (Hartree): -475.047849
Heat capacity at 298.15 K (cal/mol K): 34.682
Atomization energy at 0 K (kcal/mol): -1567.8368840811
Atomization energy at 298.15 K (kcal/mol): -1575.5872477401
Atomization enthalpy at 298.15 K (kcal/mol): -1584.4771677431
Atomization free energy at 298.15 K (kcal/mol): -1460.390400538