Molecule SMILES: CC1CC11COC(C)O1
Rotational constants A, B, C (GHz): 3.69216, 1.06573, 0.97733
Dipole moment mu (Debye): 1.0493
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1322.6717
Zero-point vibrational energy (Hartree): 0.181278
Internal energy at 0 K (Hartree): -424.223428
Internal energy at 298.15 K (Hartree): -424.214134
Enthalpy at 298.15 K (Hartree): -424.21319
Free energy at 298.15 K (Hartree): -424.257993
Heat capacity at 298.15 K (cal/mol K): 34.626
Atomization energy at 0 K (kcal/mol): -1985.1811973101
Atomization energy at 298.15 K (kcal/mol): -1998.0131288511
Atomization enthalpy at 298.15 K (kcal/mol): -2009.868028879
Atomization free energy at 298.15 K (kcal/mol): -1843.9891622741