Molecule SMILES: CCc1c(c(no1)N)N
Rotational constants A, B, C (GHz): 3.06147, 1.21211, 0.91844
Dipole moment mu (Debye): 3.5975
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1284.5007
Zero-point vibrational energy (Hartree): 0.148257
Internal energy at 0 K (Hartree): -435.266431
Internal energy at 298.15 K (Hartree): -435.257053
Enthalpy at 298.15 K (Hartree): -435.256109
Free energy at 298.15 K (Hartree): -435.300847
Heat capacity at 298.15 K (cal/mol K): 34.319
Atomization energy at 0 K (kcal/mol): -1703.029305568
Atomization energy at 298.15 K (kcal/mol): -1713.141613103
Atomization enthalpy at 298.15 K (kcal/mol): -1723.217525116
Atomization free energy at 298.15 K (kcal/mol): -1581.131917264