Molecule SMILES: Cc1c(c(ncn1)O)N
Rotational constants A, B, C (GHz): 2.45023, 1.83174, 1.05614
Dipole moment mu (Debye): 2.6525
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1080.626
Zero-point vibrational energy (Hartree): 0.126259
Internal energy at 0 K (Hartree): -434.143203
Internal energy at 298.15 K (Hartree): -434.135139
Enthalpy at 298.15 K (Hartree): -434.134195
Free energy at 298.15 K (Hartree): -434.175465
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -1626.0452464301
Atomization energy at 298.15 K (kcal/mol): -1635.204995303
Atomization enthalpy at 298.15 K (kcal/mol): -1644.094915306
Atomization free energy at 298.15 K (kcal/mol): -1516.167165512