Molecule SMILES: CCCN1CC1C
Rotational constants A, B, C (GHz): 5.83041, 1.30786, 1.17274
Dipole moment mu (Debye): 1.1213
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1090.8615
Zero-point vibrational energy (Hartree): 0.182356
Internal energy at 0 K (Hartree): -291.017966
Internal energy at 298.15 K (Hartree): -291.00942
Enthalpy at 298.15 K (Hartree): -291.008476
Free energy at 298.15 K (Hartree): -291.050972
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1788.352959316
Atomization energy at 298.15 K (kcal/mol): -1800.765087336
Atomization enthalpy at 298.15 K (kcal/mol): -1812.028246377
Atomization free energy at 298.15 K (kcal/mol): -1657.955334098