Molecule SMILES: Cc1c(c(oc1N)N)C
Rotational constants A, B, C (GHz): 2.22428, 1.58763, 0.94632
Dipole moment mu (Debye): 1.5154
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1248.1527
Zero-point vibrational energy (Hartree): 0.158236
Internal energy at 0 K (Hartree): -419.244896
Internal energy at 298.15 K (Hartree): -419.234607
Enthalpy at 298.15 K (Hartree): -419.233663
Free energy at 298.15 K (Hartree): -419.280081
Heat capacity at 298.15 K (cal/mol K): 36.734
Atomization energy at 0 K (kcal/mol): -1838.120070597
Atomization energy at 298.15 K (kcal/mol): -1848.549897686
Atomization enthalpy at 298.15 K (kcal/mol): -1859.218805704
Atomization free energy at 298.15 K (kcal/mol): -1710.3278627471