Molecule SMILES: CC1(O)C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.16939, 2.10588, 1.62258
Dipole moment mu (Debye): 2.3756
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 917.7734
Zero-point vibrational energy (Hartree): 0.149211
Internal energy at 0 K (Hartree): -422.046951
Internal energy at 298.15 K (Hartree): -422.037236
Enthalpy at 298.15 K (Hartree): -422.036291
Free energy at 298.15 K (Hartree): -422.080125
Heat capacity at 298.15 K (cal/mol K): 36.103
Atomization energy at 0 K (kcal/mol): -1641.955109616
Atomization energy at 298.15 K (kcal/mol): -1651.855946618
Atomization enthalpy at 298.15 K (kcal/mol): -1661.931858631
Atomization free energy at 298.15 K (kcal/mol): -1522.132266066