Molecule SMILES: CC1COCOC(=O)O1
Rotational constants A, B, C (GHz): 2.14775, 1.82318, 1.10076
Dipole moment mu (Debye): 4.3208
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1087.8308
Zero-point vibrational energy (Hartree): 0.136174
Internal energy at 0 K (Hartree): -496.130578
Internal energy at 298.15 K (Hartree): -496.122389
Enthalpy at 298.15 K (Hartree): -496.121445
Free energy at 298.15 K (Hartree): -496.163861
Heat capacity at 298.15 K (cal/mol K): 30.141
Atomization energy at 0 K (kcal/mol): -1654.2505209621
Atomization energy at 298.15 K (kcal/mol): -1664.2203839541
Atomization enthalpy at 298.15 K (kcal/mol): -1673.7032999621
Atomization free energy at 298.15 K (kcal/mol): -1538.4838955881