Molecule SMILES: CC1=Cn2c(ncn2)C1
Rotational constants A, B, C (GHz): 5.13515, 1.27557, 1.03482
Dipole moment mu (Debye): 3.8252
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1117.271
Zero-point vibrational energy (Hartree): 0.127166
Internal energy at 0 K (Hartree): -396.968574
Internal energy at 298.15 K (Hartree): -396.961487
Enthalpy at 298.15 K (Hartree): -396.960543
Free energy at 298.15 K (Hartree): -397.000023
Heat capacity at 298.15 K (cal/mol K): 27.107
Atomization energy at 0 K (kcal/mol): -1653.139830032
Atomization energy at 298.15 K (kcal/mol): -1662.913282707
Atomization enthalpy at 298.15 K (kcal/mol): -1671.80320271
Atomization free energy at 298.15 K (kcal/mol): -1543.0076079691