Molecule SMILES: CCCCC1CN1C
Rotational constants A, B, C (GHz): 4.61265, 0.84985, 0.78008
Dipole moment mu (Debye): 1.2762
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1564.0563
Zero-point vibrational energy (Hartree): 0.210933
Internal energy at 0 K (Hartree): -330.303164
Internal energy at 298.15 K (Hartree): -330.293379
Enthalpy at 298.15 K (Hartree): -330.292435
Free energy at 298.15 K (Hartree): -330.338153
Heat capacity at 298.15 K (cal/mol K): 35.532
Atomization energy at 0 K (kcal/mol): -2063.126600236
Atomization energy at 298.15 K (kcal/mol): -2077.4275303461
Atomization enthalpy at 298.15 K (kcal/mol): -2090.469049893
Atomization free energy at 298.15 K (kcal/mol): -1911.475245188