Molecule SMILES: C1C2C3OC22CCCC132
Rotational constants A, B, C (GHz): 2.88503, 1.88525, 1.67616
Dipole moment mu (Debye): 1.8007
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 907.6338
Zero-point vibrational energy (Hartree): 0.161002
Internal energy at 0 K (Hartree): -385.795314
Internal energy at 298.15 K (Hartree): -385.788583
Enthalpy at 298.15 K (Hartree): -385.787638
Free energy at 298.15 K (Hartree): -385.826145
Heat capacity at 298.15 K (cal/mol K): 28.324
Atomization energy at 0 K (kcal/mol): -1853.5542819611
Atomization energy at 298.15 K (kcal/mol): -1866.21804109
Atomization enthalpy at 298.15 K (kcal/mol): -1876.886321599
Atomization free energy at 298.15 K (kcal/mol): -1723.646113763