Molecule SMILES: CC1=Cc2ncnn2C1
Rotational constants A, B, C (GHz): 5.13943, 1.2785, 1.03703
Dipole moment mu (Debye): 4.2696
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1114.6608
Zero-point vibrational energy (Hartree): 0.127528
Internal energy at 0 K (Hartree): -396.971458
Internal energy at 298.15 K (Hartree): -396.964361
Enthalpy at 298.15 K (Hartree): -396.963416
Free energy at 298.15 K (Hartree): -397.003014
Heat capacity at 298.15 K (cal/mol K): 26.872
Atomization energy at 0 K (kcal/mol): -1654.949565988
Atomization energy at 298.15 K (kcal/mol): -1664.7167435731
Atomization enthalpy at 298.15 K (kcal/mol): -1673.606036067
Atomization free energy at 298.15 K (kcal/mol): -1544.884487388