Molecule SMILES: CCCC(C)C1CCO1
Rotational constants A, B, C (GHz): 3.78494, 0.74147, 0.69935
Dipole moment mu (Debye): 1.5347
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1774.9128
Zero-point vibrational energy (Hartree): 0.227949
Internal energy at 0 K (Hartree): -389.483537
Internal energy at 298.15 K (Hartree): -389.472805
Enthalpy at 298.15 K (Hartree): -389.471861
Free energy at 298.15 K (Hartree): -389.52047
Heat capacity at 298.15 K (cal/mol K): 38.677
Atomization energy at 0 K (kcal/mol): -2284.3925487261
Atomization energy at 298.15 K (kcal/mol): -2299.8769608101
Atomization enthalpy at 298.15 K (kcal/mol): -2314.103844858
Atomization free energy at 298.15 K (kcal/mol): -2118.2005551301