Molecule SMILES: C1NC11CC2NC12
Rotational constants A, B, C (GHz): 6.01815, 2.34729, 2.11789
Dipole moment mu (Debye): 2.1715
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 656.0406
Zero-point vibrational energy (Hartree): 0.126762
Internal energy at 0 K (Hartree): -304.6143
Internal energy at 298.15 K (Hartree): -304.608457
Enthalpy at 298.15 K (Hartree): -304.607513
Free energy at 298.15 K (Hartree): -304.643672
Heat capacity at 298.15 K (cal/mol K): 23.127
Atomization energy at 0 K (kcal/mol): -1387.129979806
Atomization energy at 298.15 K (kcal/mol): -1396.794873424
Atomization enthalpy at 298.15 K (kcal/mol): -1405.09305244
Atomization free energy at 298.15 K (kcal/mol): -1287.571284393