Molecule SMILES: CC1=Cc2ccnn2C1
Rotational constants A, B, C (GHz): 5.04337, 1.25614, 1.01839
Dipole moment mu (Debye): 3.0709
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1148.077
Zero-point vibrational energy (Hartree): 0.138908
Internal energy at 0 K (Hartree): -380.910459
Internal energy at 298.15 K (Hartree): -380.903189
Enthalpy at 298.15 K (Hartree): -380.902245
Free energy at 298.15 K (Hartree): -380.942084
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1765.2763158411
Atomization energy at 298.15 K (kcal/mol): -1775.8241146221
Atomization enthalpy at 298.15 K (kcal/mol): -1785.30703063
Atomization free energy at 298.15 K (kcal/mol): -1648.8771613951