Molecule SMILES: CCC1(C)CC1CCO
Rotational constants A, B, C (GHz): 3.06881, 0.73107, 0.66129
Dipole moment mu (Debye): 1.258
Isotropic polarizability alpha (Bohr^3): 90.22
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1831.7275
Zero-point vibrational energy (Hartree): 0.226926
Internal energy at 0 K (Hartree): -389.48282
Internal energy at 298.15 K (Hartree): -389.471527
Enthalpy at 298.15 K (Hartree): -389.470582
Free energy at 298.15 K (Hartree): -389.519703
Heat capacity at 298.15 K (cal/mol K): 41.187
Atomization energy at 0 K (kcal/mol): -2283.9426247731
Atomization energy at 298.15 K (kcal/mol): -2299.0750043081
Atomization enthalpy at 298.15 K (kcal/mol): -2313.301260847
Atomization free energy at 298.15 K (kcal/mol): -2117.7192557271