Molecule SMILES: CC1(CO1)C1OC1CO
Rotational constants A, B, C (GHz): 3.08751, 0.99094, 0.96359
Dipole moment mu (Debye): 1.1621
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1313.2921
Zero-point vibrational energy (Hartree): 0.15646
Internal energy at 0 K (Hartree): -460.11065
Internal energy at 298.15 K (Hartree): -460.101084
Enthalpy at 298.15 K (Hartree): -460.10014
Free energy at 298.15 K (Hartree): -460.14617
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1778.0787544591
Atomization energy at 298.15 K (kcal/mol): -1788.9622705551
Atomization enthalpy at 298.15 K (kcal/mol): -1799.6311785731
Atomization free energy at 298.15 K (kcal/mol): -1650.6009286181