Molecule SMILES: CCOC1C2CC1C2
Rotational constants A, B, C (GHz): 5.81114, 1.14628, 1.12091
Dipole moment mu (Debye): 0.9515
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.344
Electronic spatial extent r2 (Bohr^2): 1164.5817
Zero-point vibrational energy (Hartree): 0.177515
Internal energy at 0 K (Hartree): -348.94928
Internal energy at 298.15 K (Hartree): -348.941452
Enthalpy at 298.15 K (Hartree): -348.940508
Free energy at 298.15 K (Hartree): -348.981986
Heat capacity at 298.15 K (cal/mol K): 29.608
Atomization energy at 0 K (kcal/mol): -1853.674763689
Atomization energy at 298.15 K (kcal/mol): -1866.53807068
Atomization enthalpy at 298.15 K (kcal/mol): -1877.800602212
Atomization free energy at 298.15 K (kcal/mol): -1720.699331499