Molecule SMILES: Cc1nc(c(n1C)N)O
Rotational constants A, B, C (GHz): 2.36801, 1.61852, 0.97819
Dipole moment mu (Debye): 1.9766
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1191.382
Zero-point vibrational energy (Hartree): 0.147727
Internal energy at 0 K (Hartree): -435.310098
Internal energy at 298.15 K (Hartree): -435.300339
Enthalpy at 298.15 K (Hartree): -435.299395
Free energy at 298.15 K (Hartree): -435.344647
Heat capacity at 298.15 K (cal/mol K): 34.932
Atomization energy at 0 K (kcal/mol): -1730.430741071
Atomization energy at 298.15 K (kcal/mol): -1740.303967677
Atomization enthalpy at 298.15 K (kcal/mol): -1750.37987969
Atomization free energy at 298.15 K (kcal/mol): -1608.616811464