Molecule SMILES: CC(CCO)C1OC1C
Rotational constants A, B, C (GHz): 2.61892, 0.81787, 0.68539
Dipole moment mu (Debye): 1.7636
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1708.7528
Zero-point vibrational energy (Hartree): 0.203037
Internal energy at 0 K (Hartree): -425.408033
Internal energy at 298.15 K (Hartree): -425.396994
Enthalpy at 298.15 K (Hartree): -425.396049
Free energy at 298.15 K (Hartree): -425.445087
Heat capacity at 298.15 K (cal/mol K): 39.324
Atomization energy at 0 K (kcal/mol): -2100.6798763411
Atomization energy at 298.15 K (kcal/mol): -2114.193910165
Atomization enthalpy at 298.15 K (kcal/mol): -2127.2341746941
Atomization free energy at 298.15 K (kcal/mol): -1947.678749434