Molecule SMILES: CC1(O)CC(C)(O)C1O
Rotational constants A, B, C (GHz): 2.29263, 1.3492, 1.25023
Dipole moment mu (Debye): 1.8752
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1162.7979
Zero-point vibrational energy (Hartree): 0.178268
Internal energy at 0 K (Hartree): -461.352086
Internal energy at 298.15 K (Hartree): -461.341582
Enthalpy at 298.15 K (Hartree): -461.340638
Free energy at 298.15 K (Hartree): -461.38625
Heat capacity at 298.15 K (cal/mol K): 40.168
Atomization energy at 0 K (kcal/mol): -1929.2393974691
Atomization energy at 298.15 K (kcal/mol): -1941.311415611
Atomization enthalpy at 298.15 K (kcal/mol): -1953.166315639
Atomization free energy at 298.15 K (kcal/mol): -1787.5397076521