Molecule SMILES: CC1(C(=NC)NC=N1)C
Rotational constants A, B, C (GHz): 2.44323, 1.47963, 1.15892
Dipole moment mu (Debye): 3.0134
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1164.5434
Zero-point vibrational energy (Hartree): 0.169956
Internal energy at 0 K (Hartree): -399.361931
Internal energy at 298.15 K (Hartree): -399.352098
Enthalpy at 298.15 K (Hartree): -399.351153
Free energy at 298.15 K (Hartree): -399.396388
Heat capacity at 298.15 K (cal/mol K): 35.807
Atomization energy at 0 K (kcal/mol): -1899.289647917
Atomization energy at 298.15 K (kcal/mol): -1910.894171854
Atomization enthalpy at 298.15 K (kcal/mol): -1922.155448368
Atomization free energy at 298.15 K (kcal/mol): -1764.303049382