Molecule SMILES: Cc1c(c(ncn1)N)O
Rotational constants A, B, C (GHz): 2.45269, 1.83378, 1.05672
Dipole moment mu (Debye): 3.3155
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1082.0705
Zero-point vibrational energy (Hartree): 0.125559
Internal energy at 0 K (Hartree): -434.139479
Internal energy at 298.15 K (Hartree): -434.131055
Enthalpy at 298.15 K (Hartree): -434.130111
Free energy at 298.15 K (Hartree): -434.172162
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1623.708402914
Atomization energy at 298.15 K (kcal/mol): -1632.642248547
Atomization enthalpy at 298.15 K (kcal/mol): -1641.53216855
Atomization free energy at 298.15 K (kcal/mol): -1514.094503285