Molecule SMILES: CCC12OC1CC2OC
Rotational constants A, B, C (GHz): 2.20347, 1.43105, 1.00732
Dipole moment mu (Debye): 2.5047
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1274.7844
Zero-point vibrational energy (Hartree): 0.180224
Internal energy at 0 K (Hartree): -424.183068
Internal energy at 298.15 K (Hartree): -424.173385
Enthalpy at 298.15 K (Hartree): -424.172441
Free energy at 298.15 K (Hartree): -424.218008
Heat capacity at 298.15 K (cal/mol K): 35.241
Atomization energy at 0 K (kcal/mol): -1959.8549340701
Atomization energy at 298.15 K (kcal/mol): -1972.44276461
Atomization enthalpy at 298.15 K (kcal/mol): -1984.297664638
Atomization free energy at 298.15 K (kcal/mol): -1818.898214909