Molecule SMILES: CCC1CC1(C)CCO
Rotational constants A, B, C (GHz): 3.74815, 0.68878, 0.64614
Dipole moment mu (Debye): 1.3249
Isotropic polarizability alpha (Bohr^3): 90.23
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1865.8307
Zero-point vibrational energy (Hartree): 0.226832
Internal energy at 0 K (Hartree): -389.482696
Internal energy at 298.15 K (Hartree): -389.471366
Enthalpy at 298.15 K (Hartree): -389.470422
Free energy at 298.15 K (Hartree): -389.519479
Heat capacity at 298.15 K (cal/mol K): 41.254
Atomization energy at 0 K (kcal/mol): -2283.864813657
Atomization energy at 298.15 K (kcal/mol): -2298.9739753591
Atomization enthalpy at 298.15 K (kcal/mol): -2313.200859407
Atomization free energy at 298.15 K (kcal/mol): -2117.5786937111