Molecule SMILES: N=COC(=O)C1COC1
Rotational constants A, B, C (GHz): 4.7464, 0.84341, 0.76979
Dipole moment mu (Debye): 0.9447
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1443.5191
Zero-point vibrational energy (Hartree): 0.123443
Internal energy at 0 K (Hartree): -475.024246
Internal energy at 298.15 K (Hartree): -475.01543
Enthalpy at 298.15 K (Hartree): -475.014486
Free energy at 298.15 K (Hartree): -475.059778
Heat capacity at 298.15 K (cal/mol K): 29.728
Atomization energy at 0 K (kcal/mol): -1575.5979153931
Atomization energy at 298.15 K (kcal/mol): -1584.285777498
Atomization enthalpy at 298.15 K (kcal/mol): -1593.175697501
Atomization free energy at 298.15 K (kcal/mol): -1467.875955399