Molecule SMILES: CC1=CCOCCC1O
Rotational constants A, B, C (GHz): 2.40317, 1.44705, 0.98594
Dipole moment mu (Debye): 1.9251
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1237.3952
Zero-point vibrational energy (Hartree): 0.182902
Internal energy at 0 K (Hartree): -424.223742
Internal energy at 298.15 K (Hartree): -424.214767
Enthalpy at 298.15 K (Hartree): -424.213823
Free energy at 298.15 K (Hartree): -424.257119
Heat capacity at 298.15 K (cal/mol K): 34.788
Atomization energy at 0 K (kcal/mol): -1985.3782351361
Atomization energy at 298.15 K (kcal/mol): -1998.410342048
Atomization enthalpy at 298.15 K (kcal/mol): -2010.265242076
Atomization free energy at 298.15 K (kcal/mol): -1843.440719408