Molecule SMILES: O=CC12CC3OC3C1O2
Rotational constants A, B, C (GHz): 3.90665, 1.34951, 1.16027
Dipole moment mu (Debye): 2.385
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1021.2387
Zero-point vibrational energy (Hartree): 0.111797
Internal energy at 0 K (Hartree): -457.733036
Internal energy at 298.15 K (Hartree): -457.725976
Enthalpy at 298.15 K (Hartree): -457.725032
Free energy at 298.15 K (Hartree): -457.764632
Heat capacity at 298.15 K (cal/mol K): 27.116
Atomization energy at 0 K (kcal/mol): -1541.8078107611
Atomization energy at 298.15 K (kcal/mol): -1550.7096534351
Atomization enthalpy at 298.15 K (kcal/mol): -1559.0065774331
Atomization free energy at 298.15 K (kcal/mol): -1438.6095631481