Molecule SMILES: CCOC1CC=CC1
Rotational constants A, B, C (GHz): 5.7289, 1.08275, 0.96461
Dipole moment mu (Debye): 0.8869
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1256.9452
Zero-point vibrational energy (Hartree): 0.177026
Internal energy at 0 K (Hartree): -349.013268
Internal energy at 298.15 K (Hartree): -349.004802
Enthalpy at 298.15 K (Hartree): -349.003858
Free energy at 298.15 K (Hartree): -349.047023
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1893.827809581
Atomization energy at 298.15 K (kcal/mol): -1906.29076583
Atomization enthalpy at 298.15 K (kcal/mol): -1917.553297362
Atomization free energy at 298.15 K (kcal/mol): -1761.510634332