Molecule SMILES: CC1CC2COC(C)C12
Rotational constants A, B, C (GHz): 2.08784, 1.8259, 1.2461
Dipole moment mu (Debye): 1.3855
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1130.8438
Zero-point vibrational energy (Hartree): 0.207494
Internal energy at 0 K (Hartree): -388.293122
Internal energy at 298.15 K (Hartree): -388.284505
Enthalpy at 298.15 K (Hartree): -388.283561
Free energy at 298.15 K (Hartree): -388.326322
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -2165.248042405
Atomization energy at 298.15 K (kcal/mol): -2180.2825305361
Atomization enthalpy at 298.15 K (kcal/mol): -2193.323422574
Atomization free energy at 298.15 K (kcal/mol): -2010.0845194841