Molecule SMILES: O=CCC12OC3CC1C23
Rotational constants A, B, C (GHz): 4.13821, 1.06552, 1.04073
Dipole moment mu (Debye): 3.1271
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1185.3948
Zero-point vibrational energy (Hartree): 0.134659
Internal energy at 0 K (Hartree): -421.764386
Internal energy at 298.15 K (Hartree): -421.756616
Enthalpy at 298.15 K (Hartree): -421.755671
Free energy at 298.15 K (Hartree): -421.797863
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1697.8134507601
Atomization energy at 298.15 K (kcal/mol): -1708.047495041
Atomization enthalpy at 298.15 K (kcal/mol): -1717.52978354
Atomization free energy at 298.15 K (kcal/mol): -1582.6806094761