Molecule SMILES: CCn1cnnn1
Rotational constants A, B, C (GHz): 7.2626, 2.01943, 1.77465
Dipole moment mu (Debye): 5.837
Isotropic polarizability alpha (Bohr^3): 54.5
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 709.8487
Zero-point vibrational energy (Hartree): 0.103318
Internal energy at 0 K (Hartree): -336.802659
Internal energy at 298.15 K (Hartree): -336.796362
Enthalpy at 298.15 K (Hartree): -336.795418
Free energy at 298.15 K (Hartree): -336.833664
Heat capacity at 298.15 K (cal/mol K): 21.645
Atomization energy at 0 K (kcal/mol): -1208.118604849
Atomization energy at 298.15 K (kcal/mol): -1215.720248875
Atomization enthalpy at 298.15 K (kcal/mol): -1222.832435881
Atomization free energy at 298.15 K (kcal/mol): -1122.339379567