Molecule SMILES: CC1(OCC(=O)O1)C
Rotational constants A, B, C (GHz): 3.7274, 1.6817, 1.56744
Dipole moment mu (Debye): 3.088
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 882.316
Zero-point vibrational energy (Hartree): 0.128895
Internal energy at 0 K (Hartree): -420.932345
Internal energy at 298.15 K (Hartree): -420.924506
Enthalpy at 298.15 K (Hartree): -420.923561
Free energy at 298.15 K (Hartree): -420.964469
Heat capacity at 298.15 K (cal/mol K): 28.902
Atomization energy at 0 K (kcal/mol): -1570.3814330761
Atomization energy at 298.15 K (kcal/mol): -1579.682371474
Atomization enthalpy at 298.15 K (kcal/mol): -1588.572291477
Atomization free energy at 298.15 K (kcal/mol): -1463.270666848