Molecule SMILES: Cc1c(c(oc1O)N)N
Rotational constants A, B, C (GHz): 2.26665, 1.61543, 0.9551
Dipole moment mu (Debye): 1.6922
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.1707
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1192.6843
Zero-point vibrational energy (Hartree): 0.135468
Internal energy at 0 K (Hartree): -455.169563
Internal energy at 298.15 K (Hartree): -455.159942
Enthalpy at 298.15 K (Hartree): -455.158998
Free energy at 298.15 K (Hartree): -455.203459
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -1654.5147022511
Atomization energy at 298.15 K (kcal/mol): -1663.585972355
Atomization enthalpy at 298.15 K (kcal/mol): -1673.0688883631
Atomization free energy at 298.15 K (kcal/mol): -1539.0285734