Molecule SMILES: CCOC1C2CC1C2C
Rotational constants A, B, C (GHz): 3.72233, 0.90874, 0.82592
Dipole moment mu (Debye): 1.0213
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0979
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 1530.3926
Zero-point vibrational energy (Hartree): 0.205374
Internal energy at 0 K (Hartree): -388.23718
Internal energy at 298.15 K (Hartree): -388.22778
Enthalpy at 298.15 K (Hartree): -388.226836
Free energy at 298.15 K (Hartree): -388.271807
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -2130.1439339271
Atomization energy at 298.15 K (kcal/mol): -2144.687082511
Atomization enthalpy at 298.15 K (kcal/mol): -2157.727974549
Atomization free energy at 298.15 K (kcal/mol): -1975.875866349