Molecule SMILES: CC1(O)C2CC2(O)C1O
Rotational constants A, B, C (GHz): 2.33948, 1.44927, 1.31638
Dipole moment mu (Debye): 2.3321
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1083.3423
Zero-point vibrational energy (Hartree): 0.156342
Internal energy at 0 K (Hartree): -460.12514
Internal energy at 298.15 K (Hartree): -460.115696
Enthalpy at 298.15 K (Hartree): -460.114751
Free energy at 298.15 K (Hartree): -460.158432
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -1787.1713598691
Atomization energy at 298.15 K (kcal/mol): -1798.1314320631
Atomization enthalpy at 298.15 K (kcal/mol): -1808.7997125721
Atomization free energy at 298.15 K (kcal/mol): -1658.295443976