Molecule SMILES: C1C2CC11OC1CCC2
Rotational constants A, B, C (GHz): 2.27079, 2.10203, 1.39619
Dipole moment mu (Debye): 2.3307
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 997.1874
Zero-point vibrational energy (Hartree): 0.185852
Internal energy at 0 K (Hartree): -387.050463
Internal energy at 298.15 K (Hartree): -387.043338
Enthalpy at 298.15 K (Hartree): -387.042394
Free energy at 298.15 K (Hartree): -387.081446
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -2013.319955888
Atomization energy at 298.15 K (kcal/mol): -2027.5135819591
Atomization enthalpy at 298.15 K (kcal/mol): -2039.368481987
Atomization free energy at 298.15 K (kcal/mol): -1870.1362072861