Molecule SMILES: CCC1(O)C(O)CC1O
Rotational constants A, B, C (GHz): 1.9102, 1.50968, 1.16923
Dipole moment mu (Debye): 2.2563
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1188.6737
Zero-point vibrational energy (Hartree): 0.179648
Internal energy at 0 K (Hartree): -461.346118
Internal energy at 298.15 K (Hartree): -461.335699
Enthalpy at 298.15 K (Hartree): -461.334755
Free energy at 298.15 K (Hartree): -461.38074
Heat capacity at 298.15 K (cal/mol K): 39.028
Atomization energy at 0 K (kcal/mol): -1925.4944237571
Atomization energy at 298.15 K (kcal/mol): -1937.6197801641
Atomization enthalpy at 298.15 K (kcal/mol): -1949.474680192
Atomization free energy at 298.15 K (kcal/mol): -1784.082133062