Molecule SMILES: CC1(CO)OCC1O
Rotational constants A, B, C (GHz): 3.36985, 1.58913, 1.39569
Dipole moment mu (Debye): 3.3277
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 955.2006
Zero-point vibrational energy (Hartree): 0.151929
Internal energy at 0 K (Hartree): -422.051701
Internal energy at 298.15 K (Hartree): -422.042859
Enthalpy at 298.15 K (Hartree): -422.041915
Free energy at 298.15 K (Hartree): -422.085057
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1644.935777366
Atomization energy at 298.15 K (kcal/mol): -1655.384429725
Atomization enthalpy at 298.15 K (kcal/mol): -1665.460969247
Atomization free energy at 298.15 K (kcal/mol): -1525.227140454