Molecule SMILES: CCOC1(C)C2CC1C2
Rotational constants A, B, C (GHz): 3.12756, 1.17651, 1.00088
Dipole moment mu (Debye): 0.9573
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1313.8889
Zero-point vibrational energy (Hartree): 0.205054
Internal energy at 0 K (Hartree): -388.236119
Internal energy at 298.15 K (Hartree): -388.226775
Enthalpy at 298.15 K (Hartree): -388.225831
Free energy at 298.15 K (Hartree): -388.270621
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -2129.478146878
Atomization energy at 298.15 K (kcal/mol): -2144.056435966
Atomization enthalpy at 298.15 K (kcal/mol): -2157.097328004
Atomization free energy at 298.15 K (kcal/mol): -1975.131640675