Molecule SMILES: C1COC(=O)C1=O
Rotational constants A, B, C (GHz): 3.75597, 3.41138, 1.83622
Dipole moment mu (Debye): 5.1237
Isotropic polarizability alpha (Bohr^3): 47.22
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 631.3048
Zero-point vibrational energy (Hartree): 0.078793
Internal energy at 0 K (Hartree): -380.438011
Internal energy at 298.15 K (Hartree): -380.432067
Enthalpy at 298.15 K (Hartree): -380.431123
Free energy at 298.15 K (Hartree): -380.468406
Heat capacity at 298.15 K (cal/mol K): 20.617
Atomization energy at 0 K (kcal/mol): -1164.7156898461
Atomization energy at 298.15 K (kcal/mol): -1170.7623665701
Atomization enthalpy at 298.15 K (kcal/mol): -1176.688561566
Atomization free energy at 298.15 K (kcal/mol): -1092.389002506