Molecule SMILES: CC(O)C1C2OC1C2C
Rotational constants A, B, C (GHz): 2.88818, 1.06327, 1.02778
Dipole moment mu (Debye): 1.4554
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1319.5917
Zero-point vibrational energy (Hartree): 0.180531
Internal energy at 0 K (Hartree): -424.154269
Internal energy at 298.15 K (Hartree): -424.144856
Enthalpy at 298.15 K (Hartree): -424.143912
Free energy at 298.15 K (Hartree): -424.188491
Heat capacity at 298.15 K (cal/mol K): 35.614
Atomization energy at 0 K (kcal/mol): -1941.7833023791
Atomization energy at 298.15 K (kcal/mol): -1954.540560349
Atomization enthalpy at 298.15 K (kcal/mol): -1966.395460377
Atomization free energy at 298.15 K (kcal/mol): -1800.3760317561