Molecule SMILES: CCCC1CCC1
Rotational constants A, B, C (GHz): 7.35937, 1.19042, 1.09924
Dipole moment mu (Debye): 0.097
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.373
Electronic spatial extent r2 (Bohr^2): 1149.1136
Zero-point vibrational energy (Hartree): 0.195237
Internal energy at 0 K (Hartree): -274.984732
Internal energy at 298.15 K (Hartree): -274.976549
Enthalpy at 298.15 K (Hartree): -274.975604
Free energy at 298.15 K (Hartree): -275.017458
Heat capacity at 298.15 K (cal/mol K): 30.042
Atomization energy at 0 K (kcal/mol): -1916.102496554
Atomization energy at 298.15 K (kcal/mol): -1929.631590594
Atomization enthalpy at 298.15 K (kcal/mol): -1941.487118131
Atomization free energy at 298.15 K (kcal/mol): -1779.151794849