Molecule SMILES: Cc1c(c(oc1N)N)O
Rotational constants A, B, C (GHz): 2.27188, 1.6045, 0.95452
Dipole moment mu (Debye): 0.3562
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1196.3807
Zero-point vibrational energy (Hartree): 0.134871
Internal energy at 0 K (Hartree): -455.164484
Internal energy at 298.15 K (Hartree): -455.154582
Enthalpy at 298.15 K (Hartree): -455.153638
Free energy at 298.15 K (Hartree): -455.198862
Heat capacity at 298.15 K (cal/mol K): 35.645
Atomization energy at 0 K (kcal/mol): -1651.3275840401
Atomization energy at 298.15 K (kcal/mol): -1660.222524115
Atomization enthalpy at 298.15 K (kcal/mol): -1669.705440123
Atomization free energy at 298.15 K (kcal/mol): -1536.143914527