Molecule SMILES: CCCCc1conn1
Rotational constants A, B, C (GHz): 5.40704, 0.65652, 0.6285
Dipole moment mu (Debye): 3.707
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1802.6472
Zero-point vibrational energy (Hartree): 0.158562
Internal energy at 0 K (Hartree): -419.198094
Internal energy at 298.15 K (Hartree): -419.18898
Enthalpy at 298.15 K (Hartree): -419.188036
Free energy at 298.15 K (Hartree): -419.233445
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1808.7513943791
Atomization energy at 298.15 K (kcal/mol): -1819.9185445431
Atomization enthalpy at 298.15 K (kcal/mol): -1830.5874525611
Atomization free energy at 298.15 K (kcal/mol): -1681.0633530231