Molecule SMILES: CCC12CCN3C1CC23
Rotational constants A, B, C (GHz): 2.74341, 1.60243, 1.22903
Dipole moment mu (Debye): 1.6308
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1111.6005
Zero-point vibrational energy (Hartree): 0.19636
Internal energy at 0 K (Hartree): -367.161714
Internal energy at 298.15 K (Hartree): -367.153809
Enthalpy at 298.15 K (Hartree): -367.152865
Free energy at 298.15 K (Hartree): -367.194029
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -2070.8600211521
Atomization energy at 298.15 K (kcal/mol): -2085.4527429471
Atomization enthalpy at 298.15 K (kcal/mol): -2097.90063898
Atomization free energy at 298.15 K (kcal/mol): -1921.7745504051