Molecule SMILES: CCCCc1ncon1
Rotational constants A, B, C (GHz): 5.51646, 0.67231, 0.64119
Dipole moment mu (Debye): 1.2395
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1773.1009
Zero-point vibrational energy (Hartree): 0.159754
Internal energy at 0 K (Hartree): -419.222902
Internal energy at 298.15 K (Hartree): -419.213966
Enthalpy at 298.15 K (Hartree): -419.213022
Free energy at 298.15 K (Hartree): -419.257954
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1824.318637651
Atomization energy at 298.15 K (kcal/mol): -1835.5974844171
Atomization enthalpy at 298.15 K (kcal/mol): -1846.2663924351
Atomization free energy at 298.15 K (kcal/mol): -1696.442971104