Molecule SMILES: CCc1c2n(nn1)CC2
Rotational constants A, B, C (GHz): 3.41655, 1.24108, 0.98856
Dipole moment mu (Debye): 4.8859
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1231.8372
Zero-point vibrational energy (Hartree): 0.149255
Internal energy at 0 K (Hartree): -398.100467
Internal energy at 298.15 K (Hartree): -398.092292
Enthalpy at 298.15 K (Hartree): -398.091347
Free energy at 298.15 K (Hartree): -398.134527
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1735.561254655
Atomization energy at 298.15 K (kcal/mol): -1746.4290830261
Atomization enthalpy at 298.15 K (kcal/mol): -1756.50436753
Atomization free energy at 298.15 K (kcal/mol): -1613.6964968191