Molecule SMILES: CC1(C)CC2COC12C
Rotational constants A, B, C (GHz): 2.29188, 1.58727, 1.41723
Dipole moment mu (Debye): 1.5555
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1106.3676
Zero-point vibrational energy (Hartree): 0.204469
Internal energy at 0 K (Hartree): -388.274367
Internal energy at 298.15 K (Hartree): -388.265021
Enthalpy at 298.15 K (Hartree): -388.264077
Free energy at 298.15 K (Hartree): -388.307635
Heat capacity at 298.15 K (cal/mol K): 36.875
Atomization energy at 0 K (kcal/mol): -2153.47911111
Atomization energy at 298.15 K (kcal/mol): -2168.0561451801
Atomization enthalpy at 298.15 K (kcal/mol): -2181.097037218
Atomization free energy at 298.15 K (kcal/mol): -1998.3582588011