Molecule SMILES: CC12COCOC1C2O
Rotational constants A, B, C (GHz): 2.20602, 1.72643, 1.45778
Dipole moment mu (Debye): 2.5694
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1015.0202
Zero-point vibrational energy (Hartree): 0.159411
Internal energy at 0 K (Hartree): -460.140071
Internal energy at 298.15 K (Hartree): -460.131626
Enthalpy at 298.15 K (Hartree): -460.130682
Free energy at 298.15 K (Hartree): -460.172668
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1796.5406967481
Atomization energy at 298.15 K (kcal/mol): -1808.1276504331
Atomization enthalpy at 298.15 K (kcal/mol): -1818.796558451
Atomization free energy at 298.15 K (kcal/mol): -1667.2286621