Molecule SMILES: CC1=CCOCCC1
Rotational constants A, B, C (GHz): 3.2971, 1.73287, 1.23378
Dipole moment mu (Debye): 1.505
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1029.8826
Zero-point vibrational energy (Hartree): 0.178351
Internal energy at 0 K (Hartree): -349.012205
Internal energy at 298.15 K (Hartree): -349.004247
Enthalpy at 298.15 K (Hartree): -349.003303
Free energy at 298.15 K (Hartree): -349.044516
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1893.160767514
Atomization energy at 298.15 K (kcal/mol): -1905.9424983351
Atomization enthalpy at 298.15 K (kcal/mol): -1917.205029867
Atomization free energy at 298.15 K (kcal/mol): -1759.937469269