Molecule SMILES: CCOC(=O)CC1CO1
Rotational constants A, B, C (GHz): 4.57409, 0.69294, 0.65785
Dipole moment mu (Debye): 2.5415
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1761.8734
Zero-point vibrational energy (Hartree): 0.156857
Internal energy at 0 K (Hartree): -460.177655
Internal energy at 298.15 K (Hartree): -460.167767
Enthalpy at 298.15 K (Hartree): -460.166823
Free energy at 298.15 K (Hartree): -460.214542
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -1820.1249950041
Atomization energy at 298.15 K (kcal/mol): -1830.806453202
Atomization enthalpy at 298.15 K (kcal/mol): -1841.47536122
Atomization free energy at 298.15 K (kcal/mol): -1693.504973966