Molecule SMILES: CCC1NC11CC2NC12
Rotational constants A, B, C (GHz): 4.13466, 0.94046, 0.92689
Dipole moment mu (Debye): 2.0007
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1389.8986
Zero-point vibrational energy (Hartree): 0.183078
Internal energy at 0 K (Hartree): -383.197746
Internal energy at 298.15 K (Hartree): -383.18904
Enthalpy at 298.15 K (Hartree): -383.188096
Free energy at 298.15 K (Hartree): -383.231327
Heat capacity at 298.15 K (cal/mol K): 33.613
Atomization energy at 0 K (kcal/mol): -1944.866254096
Atomization energy at 298.15 K (kcal/mol): -1958.067160929
Atomization enthalpy at 298.15 K (kcal/mol): -1969.922060957
Atomization free energy at 298.15 K (kcal/mol): -1802.9525837101