Molecule SMILES: CC1(CCCCC1)CO
Rotational constants A, B, C (GHz): 2.78161, 1.13612, 1.02328
Dipole moment mu (Debye): 1.2733
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1328.3132
Zero-point vibrational energy (Hartree): 0.230401
Internal energy at 0 K (Hartree): -389.51585
Internal energy at 298.15 K (Hartree): -389.506227
Enthalpy at 298.15 K (Hartree): -389.505283
Free energy at 298.15 K (Hartree): -389.549461
Heat capacity at 298.15 K (cal/mol K): 38.167
Atomization energy at 0 K (kcal/mol): -2304.6692470431
Atomization energy at 298.15 K (kcal/mol): -2320.8495666081
Atomization enthalpy at 298.15 K (kcal/mol): -2335.076450656
Atomization free energy at 298.15 K (kcal/mol): -2136.392668549