Molecule SMILES: CCCCC1(O)CC1C
Rotational constants A, B, C (GHz): 3.07503, 0.71755, 0.65269
Dipole moment mu (Debye): 1.2962
Isotropic polarizability alpha (Bohr^3): 90.23
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1884.4545
Zero-point vibrational energy (Hartree): 0.226545
Internal energy at 0 K (Hartree): -389.489004
Internal energy at 298.15 K (Hartree): -389.477782
Enthalpy at 298.15 K (Hartree): -389.476838
Free energy at 298.15 K (Hartree): -389.525681
Heat capacity at 298.15 K (cal/mol K): 41.355
Atomization energy at 0 K (kcal/mol): -2287.8231404291
Atomization energy at 298.15 K (kcal/mol): -2303.0000731031
Atomization enthalpy at 298.15 K (kcal/mol): -2317.226957151
Atomization free energy at 298.15 K (kcal/mol): -2121.4705045291