Molecule SMILES: C1C2NC2C2NC12
Rotational constants A, B, C (GHz): 4.8259, 3.20972, 2.52976
Dipole moment mu (Debye): 2.5578
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 582.766
Zero-point vibrational energy (Hartree): 0.128436
Internal energy at 0 K (Hartree): -304.643392
Internal energy at 298.15 K (Hartree): -304.638143
Enthalpy at 298.15 K (Hartree): -304.637199
Free energy at 298.15 K (Hartree): -304.672049
Heat capacity at 298.15 K (cal/mol K): 21.623
Atomization energy at 0 K (kcal/mol): -1405.385471634
Atomization energy at 298.15 K (kcal/mol): -1415.423105598
Atomization enthalpy at 298.15 K (kcal/mol): -1423.721284614
Atomization free energy at 298.15 K (kcal/mol): -1305.378107286