Molecule SMILES: CCOC(=O)C1COC1
Rotational constants A, B, C (GHz): 4.89623, 0.75503, 0.72765
Dipole moment mu (Debye): 3.178
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1617.9381
Zero-point vibrational energy (Hartree): 0.158147
Internal energy at 0 K (Hartree): -460.17525
Internal energy at 298.15 K (Hartree): -460.165657
Enthalpy at 298.15 K (Hartree): -460.164712
Free energy at 298.15 K (Hartree): -460.212101
Heat capacity at 298.15 K (cal/mol K): 32.776
Atomization energy at 0 K (kcal/mol): -1818.6158358591
Atomization energy at 298.15 K (kcal/mol): -1829.482409212
Atomization enthalpy at 298.15 K (kcal/mol): -1840.150689721
Atomization free energy at 298.15 K (kcal/mol): -1691.973224497