Molecule SMILES: N=COC1COC(=O)C1
Rotational constants A, B, C (GHz): 4.0158, 0.91344, 0.87001
Dipole moment mu (Debye): 6.0903
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1336.1721
Zero-point vibrational energy (Hartree): 0.124281
Internal energy at 0 K (Hartree): -475.05967
Internal energy at 298.15 K (Hartree): -475.051386
Enthalpy at 298.15 K (Hartree): -475.050442
Free energy at 298.15 K (Hartree): -475.094099
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1597.826794209
Atomization energy at 298.15 K (kcal/mol): -1606.848491102
Atomization enthalpy at 298.15 K (kcal/mol): -1615.738411105
Atomization free energy at 298.15 K (kcal/mol): -1489.412691788