Molecule SMILES: CCCC1(CC)CCO1
Rotational constants A, B, C (GHz): 2.43441, 1.03398, 0.8638
Dipole moment mu (Debye): 1.4306
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1526.9284
Zero-point vibrational energy (Hartree): 0.227669
Internal energy at 0 K (Hartree): -389.489332
Internal energy at 298.15 K (Hartree): -389.478637
Enthalpy at 298.15 K (Hartree): -389.477693
Free energy at 298.15 K (Hartree): -389.525544
Heat capacity at 298.15 K (cal/mol K): 39.245
Atomization energy at 0 K (kcal/mol): -2288.0289633811
Atomization energy at 298.15 K (kcal/mol): -2303.5365932981
Atomization enthalpy at 298.15 K (kcal/mol): -2317.763477346
Atomization free energy at 298.15 K (kcal/mol): -2121.3845357961