Molecule SMILES: CCCCCC1(CC1)O
Rotational constants A, B, C (GHz): 4.57236, 0.54827, 0.53221
Dipole moment mu (Debye): 1.429
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 2213.8813
Zero-point vibrational energy (Hartree): 0.226995
Internal energy at 0 K (Hartree): -389.487296
Internal energy at 298.15 K (Hartree): -389.476256
Enthalpy at 298.15 K (Hartree): -389.475312
Free energy at 298.15 K (Hartree): -389.524238
Heat capacity at 298.15 K (cal/mol K): 40.628
Atomization energy at 0 K (kcal/mol): -2286.7513550571
Atomization energy at 298.15 K (kcal/mol): -2302.0424943691
Atomization enthalpy at 298.15 K (kcal/mol): -2316.269378417
Atomization free energy at 298.15 K (kcal/mol): -2120.5650090421