Molecule SMILES: CC1CC2CC2(C)CO1
Rotational constants A, B, C (GHz): 3.22722, 1.22832, 1.06012
Dipole moment mu (Debye): 1.2114
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1261.4913
Zero-point vibrational energy (Hartree): 0.206677
Internal energy at 0 K (Hartree): -388.298845
Internal energy at 298.15 K (Hartree): -388.289943
Enthalpy at 298.15 K (Hartree): -388.288999
Free energy at 298.15 K (Hartree): -388.331809
Heat capacity at 298.15 K (cal/mol K): 35.442
Atomization energy at 0 K (kcal/mol): -2168.839276412
Atomization energy at 298.15 K (kcal/mol): -2183.6949244781
Atomization enthalpy at 298.15 K (kcal/mol): -2196.735816516
Atomization free energy at 298.15 K (kcal/mol): -2013.5276613671