Molecule SMILES: C1NC11CCC2NC12
Rotational constants A, B, C (GHz): 3.89098, 1.93165, 1.61157
Dipole moment mu (Debye): 2.1542
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 850.4145
Zero-point vibrational energy (Hartree): 0.157023
Internal energy at 0 K (Hartree): -343.943773
Internal energy at 298.15 K (Hartree): -343.937143
Enthalpy at 298.15 K (Hartree): -343.936198
Free energy at 298.15 K (Hartree): -343.974302
Heat capacity at 298.15 K (cal/mol K): 26.94
Atomization energy at 0 K (kcal/mol): -1689.686581701
Atomization energy at 298.15 K (kcal/mol): -1701.523911477
Atomization enthalpy at 298.15 K (kcal/mol): -1711.59982349
Atomization free energy at 298.15 K (kcal/mol): -1568.355834024