Molecule SMILES: CCOC1CC2(C)CC12
Rotational constants A, B, C (GHz): 4.72587, 0.81679, 0.77163
Dipole moment mu (Debye): 1.0336
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1610.0837
Zero-point vibrational energy (Hartree): 0.204414
Internal energy at 0 K (Hartree): -388.265684
Internal energy at 298.15 K (Hartree): -388.255888
Enthalpy at 298.15 K (Hartree): -388.254944
Free energy at 298.15 K (Hartree): -388.300654
Heat capacity at 298.15 K (cal/mol K): 36.675
Atomization energy at 0 K (kcal/mol): -2148.0304504631
Atomization energy at 298.15 K (kcal/mol): -2162.3251054831
Atomization enthalpy at 298.15 K (kcal/mol): -2175.365997521
Atomization free energy at 298.15 K (kcal/mol): -1993.977618472