Molecule SMILES: CCCCCN1CC1
Rotational constants A, B, C (GHz): 8.37249, 0.6348, 0.61998
Dipole moment mu (Debye): 1.0044
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1887.9855
Zero-point vibrational energy (Hartree): 0.211189
Internal energy at 0 K (Hartree): -330.304547
Internal energy at 298.15 K (Hartree): -330.294783
Enthalpy at 298.15 K (Hartree): -330.293839
Free energy at 298.15 K (Hartree): -330.340021
Heat capacity at 298.15 K (cal/mol K): 34.879
Atomization energy at 0 K (kcal/mol): -2063.9944451831
Atomization energy at 298.15 K (kcal/mol): -2078.3085529821
Atomization enthalpy at 298.15 K (kcal/mol): -2091.350072529
Atomization free energy at 298.15 K (kcal/mol): -1912.647432