Molecule SMILES: CC1(CO1)C1OCC1O
Rotational constants A, B, C (GHz): 2.47815, 1.55642, 1.28759
Dipole moment mu (Debye): 1.449
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1065.5963
Zero-point vibrational energy (Hartree): 0.158149
Internal energy at 0 K (Hartree): -460.122242
Internal energy at 298.15 K (Hartree): -460.11351
Enthalpy at 298.15 K (Hartree): -460.112566
Free energy at 298.15 K (Hartree): -460.155635
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1785.3528387871
Atomization energy at 298.15 K (kcal/mol): -1796.7596973891
Atomization enthalpy at 298.15 K (kcal/mol): -1807.4286054071
Atomization free energy at 298.15 K (kcal/mol): -1656.540301303