Molecule SMILES: C1C2C1C1C2C11CCO1
Rotational constants A, B, C (GHz): 3.96818, 1.38647, 1.22708
Dipole moment mu (Debye): 1.6886
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1065.1599
Zero-point vibrational energy (Hartree): 0.159886
Internal energy at 0 K (Hartree): -385.790411
Internal energy at 298.15 K (Hartree): -385.783094
Enthalpy at 298.15 K (Hartree): -385.78215
Free energy at 298.15 K (Hartree): -385.822194
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1850.4776053341
Atomization energy at 298.15 K (kcal/mol): -1862.7736441891
Atomization enthalpy at 298.15 K (kcal/mol): -1873.442552207
Atomization free energy at 298.15 K (kcal/mol): -1721.1668257041