Molecule SMILES: CCC12OC1C1OC21
Rotational constants A, B, C (GHz): 4.41951, 1.66337, 1.49476
Dipole moment mu (Debye): 3.2199
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 888.5621
Zero-point vibrational energy (Hartree): 0.128516
Internal energy at 0 K (Hartree): -383.645648
Internal energy at 298.15 K (Hartree): -383.638442
Enthalpy at 298.15 K (Hartree): -383.637498
Free energy at 298.15 K (Hartree): -383.677172
Heat capacity at 298.15 K (cal/mol K): 27.459
Atomization energy at 0 K (kcal/mol): -1527.1523380661
Atomization energy at 298.15 K (kcal/mol): -1536.85111717
Atomization enthalpy at 298.15 K (kcal/mol): -1545.741664682
Atomization free energy at 298.15 K (kcal/mol): -1419.92109011