Molecule SMILES: CC1(C)CC2CCOC12
Rotational constants A, B, C (GHz): 2.84677, 1.4279, 1.23815
Dipole moment mu (Debye): 1.3775
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1147.8212
Zero-point vibrational energy (Hartree): 0.206705
Internal energy at 0 K (Hartree): -388.298886
Internal energy at 298.15 K (Hartree): -388.290137
Enthalpy at 298.15 K (Hartree): -388.289193
Free energy at 298.15 K (Hartree): -388.331766
Heat capacity at 298.15 K (cal/mol K): 34.797
Atomization energy at 0 K (kcal/mol): -2168.865004281
Atomization energy at 298.15 K (kcal/mol): -2183.8166612241
Atomization enthalpy at 298.15 K (kcal/mol): -2196.857553262
Atomization free energy at 298.15 K (kcal/mol): -2013.5006784801