Molecule SMILES: CCC12NC3C1NC23
Rotational constants A, B, C (GHz): 3.93248, 1.83179, 1.56578
Dipole moment mu (Debye): 1.2549
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 883.2566
Zero-point vibrational energy (Hartree): 0.154952
Internal energy at 0 K (Hartree): -343.871731
Internal energy at 298.15 K (Hartree): -343.864657
Enthalpy at 298.15 K (Hartree): -343.863713
Free energy at 298.15 K (Hartree): -343.903051
Heat capacity at 298.15 K (cal/mol K): 27.623
Atomization energy at 0 K (kcal/mol): -1644.479578323
Atomization energy at 298.15 K (kcal/mol): -1656.0382941031
Atomization enthalpy at 298.15 K (kcal/mol): -1666.114833625
Atomization free energy at 298.15 K (kcal/mol): -1523.645190265