Molecule SMILES: CCC1=CCOCOC1
Rotational constants A, B, C (GHz): 3.11952, 1.09694, 0.8806
Dipole moment mu (Debye): 2.1907
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1374.9884
Zero-point vibrational energy (Hartree): 0.183207
Internal energy at 0 K (Hartree): -424.222171
Internal energy at 298.15 K (Hartree): -424.213136
Enthalpy at 298.15 K (Hartree): -424.212192
Free energy at 298.15 K (Hartree): -424.256712
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1984.3924184971
Atomization energy at 298.15 K (kcal/mol): -1997.3868748691
Atomization enthalpy at 298.15 K (kcal/mol): -2009.2417748971
Atomization free energy at 298.15 K (kcal/mol): -1843.1853232451