Molecule SMILES: CCOC1C2CC1(C)C2
Rotational constants A, B, C (GHz): 3.17252, 1.00919, 0.89936
Dipole moment mu (Debye): 0.7677
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0979
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 1446.6242
Zero-point vibrational energy (Hartree): 0.204942
Internal energy at 0 K (Hartree): -388.246253
Internal energy at 298.15 K (Hartree): -388.236765
Enthalpy at 298.15 K (Hartree): -388.235821
Free energy at 298.15 K (Hartree): -388.280919
Heat capacity at 298.15 K (cal/mol K): 35.887
Atomization energy at 0 K (kcal/mol): -2135.8373230841
Atomization energy at 298.15 K (kcal/mol): -2150.325250876
Atomization enthalpy at 298.15 K (kcal/mol): -2163.366142914
Atomization free energy at 298.15 K (kcal/mol): -1981.593728357