Molecule SMILES: CC1CCCCC1(C)O
Rotational constants A, B, C (GHz): 2.05771, 1.56383, 1.14476
Dipole moment mu (Debye): 1.3345
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1230.4202
Zero-point vibrational energy (Hartree): 0.229711
Internal energy at 0 K (Hartree): -389.524875
Internal energy at 298.15 K (Hartree): -389.515233
Enthalpy at 298.15 K (Hartree): -389.514289
Free energy at 298.15 K (Hartree): -389.558135
Heat capacity at 298.15 K (cal/mol K): 38.996
Atomization energy at 0 K (kcal/mol): -2310.3325157681
Atomization energy at 298.15 K (kcal/mol): -2326.5009126621
Atomization enthalpy at 298.15 K (kcal/mol): -2340.72779671
Atomization free energy at 298.15 K (kcal/mol): -2141.8356816151