Molecule SMILES: CC1OC2C1C1OC21C
Rotational constants A, B, C (GHz): 4.15695, 1.24014, 1.1441
Dipole moment mu (Debye): 2.6195
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1145.7461
Zero-point vibrational energy (Hartree): 0.157778
Internal energy at 0 K (Hartree): -422.966566
Internal energy at 298.15 K (Hartree): -422.958381
Enthalpy at 298.15 K (Hartree): -422.957437
Free energy at 298.15 K (Hartree): -422.998907
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -1824.3406004661
Atomization energy at 298.15 K (kcal/mol): -1836.0913340001
Atomization enthalpy at 298.15 K (kcal/mol): -1846.760242018
Atomization free energy at 298.15 K (kcal/mol): -1695.123947186