Molecule SMILES: CC1(C)OC(=O)C1CO
Rotational constants A, B, C (GHz): 2.3487, 1.33561, 1.05838
Dipole moment mu (Debye): 4.007
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1209.6338
Zero-point vibrational energy (Hartree): 0.157427
Internal energy at 0 K (Hartree): -460.198643
Internal energy at 298.15 K (Hartree): -460.189166
Enthalpy at 298.15 K (Hartree): -460.188222
Free energy at 298.15 K (Hartree): -460.232782
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1833.2951538961
Atomization energy at 298.15 K (kcal/mol): -1844.2345182931
Atomization enthalpy at 298.15 K (kcal/mol): -1854.903426311
Atomization free energy at 298.15 K (kcal/mol): -1704.950738126