Molecule SMILES: C1C2N1CC21CCCC1
Rotational constants A, B, C (GHz): 3.74732, 1.2343, 1.12725
Dipole moment mu (Debye): 1.7574
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1178.7614
Zero-point vibrational energy (Hartree): 0.196999
Internal energy at 0 K (Hartree): -367.181051
Internal energy at 298.15 K (Hartree): -367.173153
Enthalpy at 298.15 K (Hartree): -367.172209
Free energy at 298.15 K (Hartree): -367.2143
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -2082.994162685
Atomization energy at 298.15 K (kcal/mol): -2097.5912770431
Atomization enthalpy at 298.15 K (kcal/mol): -2110.039173076
Atomization free energy at 298.15 K (kcal/mol): -1934.494785344