Molecule SMILES: CCC12C(C)N3C1CC23
Rotational constants A, B, C (GHz): 2.14298, 1.71825, 1.17681
Dipole moment mu (Debye): 1.9138
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1165.8444
Zero-point vibrational energy (Hartree): 0.193743
Internal energy at 0 K (Hartree): -367.127184
Internal energy at 298.15 K (Hartree): -367.118369
Enthalpy at 298.15 K (Hartree): -367.117425
Free energy at 298.15 K (Hartree): -367.160524
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -2049.192135382
Atomization energy at 298.15 K (kcal/mol): -2063.213823987
Atomization enthalpy at 298.15 K (kcal/mol): -2075.66172002
Atomization free energy at 298.15 K (kcal/mol): -1900.7498613601