Molecule SMILES: c1c(cncn1)C2CC2
Rotational constants A, B, C (GHz): 4.46607, 1.12438, 0.9668
Dipole moment mu (Debye): 3.0158
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1212.0973
Zero-point vibrational energy (Hartree): 0.139142
Internal energy at 0 K (Hartree): -380.910218
Internal energy at 298.15 K (Hartree): -380.90297
Enthalpy at 298.15 K (Hartree): -380.902026
Free energy at 298.15 K (Hartree): -380.942487
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1765.125086172
Atomization energy at 298.15 K (kcal/mol): -1775.686690151
Atomization enthalpy at 298.15 K (kcal/mol): -1785.169606159
Atomization free energy at 298.15 K (kcal/mol): -1649.1300475221