Molecule SMILES: Cc1nc(c(o1)NC)N
Rotational constants A, B, C (GHz): 2.29212, 1.44257, 0.91549
Dipole moment mu (Debye): 1.1989
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1286.4591
Zero-point vibrational energy (Hartree): 0.148008
Internal energy at 0 K (Hartree): -435.297764
Internal energy at 298.15 K (Hartree): -435.288184
Enthalpy at 298.15 K (Hartree): -435.28724
Free energy at 298.15 K (Hartree): -435.332412
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -1722.691045065
Atomization energy at 298.15 K (kcal/mol): -1732.676595782
Atomization enthalpy at 298.15 K (kcal/mol): -1742.752507795
Atomization free energy at 298.15 K (kcal/mol): -1600.939238849