Molecule SMILES: C1CN1c2nnon2
Rotational constants A, B, C (GHz): 6.41813, 1.58332, 1.33987
Dipole moment mu (Debye): 3.6969
Isotropic polarizability alpha (Bohr^3): 56.99
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 851.6872
Zero-point vibrational energy (Hartree): 0.084258
Internal energy at 0 K (Hartree): -410.74823
Internal energy at 298.15 K (Hartree): -410.741991
Enthalpy at 298.15 K (Hartree): -410.741047
Free energy at 298.15 K (Hartree): -410.779285
Heat capacity at 298.15 K (cal/mol K): 22.2
Atomization energy at 0 K (kcal/mol): -1133.782633691
Atomization energy at 298.15 K (kcal/mol): -1140.532120495
Atomization enthalpy at 298.15 K (kcal/mol): -1147.050683987
Atomization free energy at 298.15 K (kcal/mol): -1052.022603554