Molecule SMILES: C1CCc2c([nH]nn2)C1
Rotational constants A, B, C (GHz): 3.38948, 1.52692, 1.09921
Dipole moment mu (Debye): 4.6959
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1079.4359
Zero-point vibrational energy (Hartree): 0.1525
Internal energy at 0 K (Hartree): -398.158605
Internal energy at 298.15 K (Hartree): -398.151648
Enthalpy at 298.15 K (Hartree): -398.150703
Free energy at 298.15 K (Hartree): -398.189932
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1772.0433728971
Atomization energy at 298.15 K (kcal/mol): -1783.6755072301
Atomization enthalpy at 298.15 K (kcal/mol): -1793.750791734
Atomization free energy at 298.15 K (kcal/mol): -1648.4636329641