Molecule SMILES: c1c(cnc(c1N)O)N
Rotational constants A, B, C (GHz): 3.17092, 1.36746, 0.95735
Dipole moment mu (Debye): 1.8892
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1165.838
Zero-point vibrational energy (Hartree): 0.126809
Internal energy at 0 K (Hartree): -434.134504
Internal energy at 298.15 K (Hartree): -434.126401
Enthalpy at 298.15 K (Hartree): -434.125457
Free energy at 298.15 K (Hartree): -434.166514
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1620.586545639
Atomization energy at 298.15 K (kcal/mol): -1629.721821661
Atomization enthalpy at 298.15 K (kcal/mol): -1638.611741664
Atomization free energy at 298.15 K (kcal/mol): -1510.550332453