Molecule SMILES: C1CCCC(CC1)CO
Rotational constants A, B, C (GHz): 2.59348, 1.08905, 0.83988
Dipole moment mu (Debye): 1.2942
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1465.4272
Zero-point vibrational energy (Hartree): 0.231399
Internal energy at 0 K (Hartree): -389.506036
Internal energy at 298.15 K (Hartree): -389.496414
Enthalpy at 298.15 K (Hartree): -389.49547
Free energy at 298.15 K (Hartree): -389.54038
Heat capacity at 298.15 K (cal/mol K): 37.085
Atomization energy at 0 K (kcal/mol): -2298.510873717
Atomization energy at 298.15 K (kcal/mol): -2314.6918207911
Atomization enthalpy at 298.15 K (kcal/mol): -2328.918704839
Atomization free energy at 298.15 K (kcal/mol): -2130.6942593201