Molecule SMILES: CC1OC1C1OC1CO
Rotational constants A, B, C (GHz): 2.88196, 1.02061, 0.92085
Dipole moment mu (Debye): 3.0288
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1345.5395
Zero-point vibrational energy (Hartree): 0.156866
Internal energy at 0 K (Hartree): -460.11116
Internal energy at 298.15 K (Hartree): -460.101606
Enthalpy at 298.15 K (Hartree): -460.100662
Free energy at 298.15 K (Hartree): -460.146631
Heat capacity at 298.15 K (cal/mol K): 34.247
Atomization energy at 0 K (kcal/mol): -1778.3987840491
Atomization energy at 298.15 K (kcal/mol): -1789.2898302531
Atomization enthalpy at 298.15 K (kcal/mol): -1799.9587382711
Atomization free energy at 298.15 K (kcal/mol): -1650.890210267