Molecule SMILES: C1CC2C1N1N=CC=C21
Rotational constants A, B, C (GHz): 3.93416, 1.57257, 1.34647
Dipole moment mu (Debye): 2.98
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 965.4912
Zero-point vibrational energy (Hartree): 0.139942
Internal energy at 0 K (Hartree): -380.84066
Internal energy at 298.15 K (Hartree): -380.83416
Enthalpy at 298.15 K (Hartree): -380.833216
Free energy at 298.15 K (Hartree): -380.871721
Heat capacity at 298.15 K (cal/mol K): 25.922
Atomization energy at 0 K (kcal/mol): -1721.47681515
Atomization energy at 298.15 K (kcal/mol): -1732.507795861
Atomization enthalpy at 298.15 K (kcal/mol): -1741.990711869
Atomization free energy at 298.15 K (kcal/mol): -1604.723745628