Molecule SMILES: C1NC1C1C2CN1C2
Rotational constants A, B, C (GHz): 5.14928, 1.55344, 1.49356
Dipole moment mu (Debye): 2.4543
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 908.8882
Zero-point vibrational energy (Hartree): 0.156698
Internal energy at 0 K (Hartree): -343.863324
Internal energy at 298.15 K (Hartree): -343.856709
Enthalpy at 298.15 K (Hartree): -343.855765
Free energy at 298.15 K (Hartree): -343.894386
Heat capacity at 298.15 K (cal/mol K): 26.097
Atomization energy at 0 K (kcal/mol): -1639.20411016
Atomization energy at 298.15 K (kcal/mol): -1651.0508525711
Atomization enthalpy at 298.15 K (kcal/mol): -1661.127392093
Atomization free energy at 298.15 K (kcal/mol): -1518.20782478