Molecule SMILES: CCn1cnnc1
Rotational constants A, B, C (GHz): 7.04926, 1.94697, 1.7191
Dipole moment mu (Debye): 6.1034
Isotropic polarizability alpha (Bohr^3): 57.79
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 739.1833
Zero-point vibrational energy (Hartree): 0.115435
Internal energy at 0 K (Hartree): -320.774305
Internal energy at 298.15 K (Hartree): -320.767855
Enthalpy at 298.15 K (Hartree): -320.766911
Free energy at 298.15 K (Hartree): -320.805382
Heat capacity at 298.15 K (cal/mol K): 22.638
Atomization energy at 0 K (kcal/mol): -1338.930386007
Atomization energy at 298.15 K (kcal/mol): -1347.325201409
Atomization enthalpy at 298.15 K (kcal/mol): -1355.03038442
Atomization free energy at 298.15 K (kcal/mol): -1246.818967406