Molecule SMILES: CCC12OC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.49055, 1.50409, 1.16966
Dipole moment mu (Debye): 0.5434
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1137.5491
Zero-point vibrational energy (Hartree): 0.156664
Internal energy at 0 K (Hartree): -422.966179
Internal energy at 298.15 K (Hartree): -422.957332
Enthalpy at 298.15 K (Hartree): -422.956388
Free energy at 298.15 K (Hartree): -422.999686
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1824.0977544831
Atomization energy at 298.15 K (kcal/mol): -1835.433077059
Atomization enthalpy at 298.15 K (kcal/mol): -1846.101985077
Atomization free energy at 298.15 K (kcal/mol): -1695.612776697