Molecule SMILES: CN=COC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.7566, 0.8394, 0.72216
Dipole moment mu (Debye): 1.36
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1552.8701
Zero-point vibrational energy (Hartree): 0.121602
Internal energy at 0 K (Hartree): -475.019591
Internal energy at 298.15 K (Hartree): -475.010357
Enthalpy at 298.15 K (Hartree): -475.009413
Free energy at 298.15 K (Hartree): -475.054896
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1572.676860998
Atomization energy at 298.15 K (kcal/mol): -1581.102424341
Atomization enthalpy at 298.15 K (kcal/mol): -1589.992344344
Atomization free energy at 298.15 K (kcal/mol): -1464.812456461