Molecule SMILES: CCCC1CC1N1CC1
Rotational constants A, B, C (GHz): 3.35116, 0.76427, 0.68081
Dipole moment mu (Debye): 1.0802
Isotropic polarizability alpha (Bohr^3): 91.87
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1783.4065
Zero-point vibrational energy (Hartree): 0.216623
Internal energy at 0 K (Hartree): -368.37209
Internal energy at 298.15 K (Hartree): -368.362006
Enthalpy at 298.15 K (Hartree): -368.361062
Free energy at 298.15 K (Hartree): -368.408037
Heat capacity at 298.15 K (cal/mol K): 37.323
Atomization energy at 0 K (kcal/mol): -2202.5302346221
Atomization energy at 298.15 K (kcal/mol): -2217.5327197941
Atomization enthalpy at 298.15 K (kcal/mol): -2231.166607837
Atomization free energy at 298.15 K (kcal/mol): -2042.3529147911