Molecule SMILES: CCc1c(cc(o1)N)N
Rotational constants A, B, C (GHz): 2.2062, 1.3854, 0.89632
Dipole moment mu (Debye): 0.7391
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.163
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1321.9763
Zero-point vibrational energy (Hartree): 0.159466
Internal energy at 0 K (Hartree): -419.237447
Internal energy at 298.15 K (Hartree): -419.227725
Enthalpy at 298.15 K (Hartree): -419.226781
Free energy at 298.15 K (Hartree): -419.272089
Heat capacity at 298.15 K (cal/mol K): 35.887
Atomization energy at 0 K (kcal/mol): -1833.445756056
Atomization energy at 298.15 K (kcal/mol): -1844.2313807481
Atomization enthalpy at 298.15 K (kcal/mol): -1854.9002887661
Atomization free energy at 298.15 K (kcal/mol): -1705.3128108191