Molecule SMILES: CC12COCC1OCO2
Rotational constants A, B, C (GHz): 2.33959, 1.85863, 1.406
Dipole moment mu (Debye): 0.2372
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 991.3822
Zero-point vibrational energy (Hartree): 0.160761
Internal energy at 0 K (Hartree): -460.169488
Internal energy at 298.15 K (Hartree): -460.161768
Enthalpy at 298.15 K (Hartree): -460.160823
Free energy at 298.15 K (Hartree): -460.201652
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1815.0001290011
Atomization energy at 298.15 K (kcal/mol): -1827.042026711
Atomization enthalpy at 298.15 K (kcal/mol): -1837.71030722
Atomization free energy at 298.15 K (kcal/mol): -1685.4163829561