Molecule SMILES: CCCCC1(C)CC1O
Rotational constants A, B, C (GHz): 2.86745, 0.73959, 0.66471
Dipole moment mu (Debye): 1.2661
Isotropic polarizability alpha (Bohr^3): 90.08
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1846.4767
Zero-point vibrational energy (Hartree): 0.226622
Internal energy at 0 K (Hartree): -389.48616
Internal energy at 298.15 K (Hartree): -389.474952
Enthalpy at 298.15 K (Hartree): -389.474008
Free energy at 298.15 K (Hartree): -389.522977
Heat capacity at 298.15 K (cal/mol K): 41.258
Atomization energy at 0 K (kcal/mol): -2286.038504833
Atomization energy at 298.15 K (kcal/mol): -2301.2242226331
Atomization enthalpy at 298.15 K (kcal/mol): -2315.451106681
Atomization free energy at 298.15 K (kcal/mol): -2119.7737201931