Molecule SMILES: CC1(CO)C2OC2C1O
Rotational constants A, B, C (GHz): 2.50407, 1.37693, 1.2505
Dipole moment mu (Debye): 1.9009
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1098.3619
Zero-point vibrational energy (Hartree): 0.157328
Internal energy at 0 K (Hartree): -460.112874
Internal energy at 298.15 K (Hartree): -460.103721
Enthalpy at 298.15 K (Hartree): -460.102777
Free energy at 298.15 K (Hartree): -460.14645
Heat capacity at 298.15 K (cal/mol K): 34.623
Atomization energy at 0 K (kcal/mol): -1779.4743344751
Atomization energy at 298.15 K (kcal/mol): -1790.617011788
Atomization enthalpy at 298.15 K (kcal/mol): -1801.285919806
Atomization free energy at 298.15 K (kcal/mol): -1650.776631138