Molecule SMILES: CC1(O)C(O)C1C1CC1
Rotational constants A, B, C (GHz): 2.32547, 1.1793, 1.00836
Dipole moment mu (Debye): 2.1416
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1308.5545
Zero-point vibrational energy (Hartree): 0.180097
Internal energy at 0 K (Hartree): -424.188382
Internal energy at 298.15 K (Hartree): -424.178401
Enthalpy at 298.15 K (Hartree): -424.177457
Free energy at 298.15 K (Hartree): -424.223136
Heat capacity at 298.15 K (cal/mol K): 37.662
Atomization energy at 0 K (kcal/mol): -1963.189516896
Atomization energy at 298.15 K (kcal/mol): -1975.590349754
Atomization enthalpy at 298.15 K (kcal/mol): -1987.445249782
Atomization free energy at 298.15 K (kcal/mol): -1822.116081061