Molecule SMILES: CC1COC(=O)C1CO
Rotational constants A, B, C (GHz): 2.34084, 1.4941, 1.05216
Dipole moment mu (Debye): 4.5281
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1167.9358
Zero-point vibrational energy (Hartree): 0.160261
Internal energy at 0 K (Hartree): -460.211412
Internal energy at 298.15 K (Hartree): -460.202811
Enthalpy at 298.15 K (Hartree): -460.201867
Free energy at 298.15 K (Hartree): -460.244695
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1841.3078163171
Atomization energy at 298.15 K (kcal/mol): -1852.7968785981
Atomization enthalpy at 298.15 K (kcal/mol): -1863.465786616
Atomization free energy at 298.15 K (kcal/mol): -1712.4262528431