Molecule SMILES: CCOCC12CCC1O2
Rotational constants A, B, C (GHz): 3.9891, 0.80605, 0.74169
Dipole moment mu (Debye): 1.6402
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1619.1765
Zero-point vibrational energy (Hartree): 0.180677
Internal energy at 0 K (Hartree): -424.18267
Internal energy at 298.15 K (Hartree): -424.173147
Enthalpy at 298.15 K (Hartree): -424.172203
Free energy at 298.15 K (Hartree): -424.218141
Heat capacity at 298.15 K (cal/mol K): 34.467
Atomization energy at 0 K (kcal/mol): -1959.605185488
Atomization energy at 298.15 K (kcal/mol): -1972.293417468
Atomization enthalpy at 298.15 K (kcal/mol): -1984.148317496
Atomization free energy at 298.15 K (kcal/mol): -1818.981673606