Molecule SMILES: c1c(c(oc1N)N)N
Rotational constants A, B, C (GHz): 3.6804, 1.7647, 1.20447
Dipole moment mu (Debye): 2.3309
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.1632
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 956.07
Zero-point vibrational energy (Hartree): 0.120444
Internal energy at 0 K (Hartree): -395.996906
Internal energy at 298.15 K (Hartree): -395.988926
Enthalpy at 298.15 K (Hartree): -395.987982
Free energy at 298.15 K (Hartree): -396.028585
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1438.090613205
Atomization energy at 298.15 K (kcal/mol): -1446.413892581
Atomization enthalpy at 298.15 K (kcal/mol): -1454.711444088
Atomization free energy at 298.15 K (kcal/mol): -1336.973812945