Molecule SMILES: CC1(O)COCOC1=O
Rotational constants A, B, C (GHz): 2.27112, 1.74852, 1.33115
Dipole moment mu (Debye): 3.2795
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1004.9842
Zero-point vibrational energy (Hartree): 0.135537
Internal energy at 0 K (Hartree): -496.130851
Internal energy at 298.15 K (Hartree): -496.122463
Enthalpy at 298.15 K (Hartree): -496.121519
Free energy at 298.15 K (Hartree): -496.164017
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1654.4218309191
Atomization energy at 298.15 K (kcal/mol): -1664.26681962
Atomization enthalpy at 298.15 K (kcal/mol): -1673.749735628
Atomization free energy at 298.15 K (kcal/mol): -1538.581786992