Molecule SMILES: c1c(c(ncn1)CO)N
Rotational constants A, B, C (GHz): 3.01574, 1.45166, 1.028
Dipole moment mu (Debye): 2.6985
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1110.7198
Zero-point vibrational energy (Hartree): 0.127186
Internal energy at 0 K (Hartree): -434.115821
Internal energy at 298.15 K (Hartree): -434.10805
Enthalpy at 298.15 K (Hartree): -434.107105
Free energy at 298.15 K (Hartree): -434.148031
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1608.862794992
Atomization energy at 298.15 K (kcal/mol): -1618.206404002
Atomization enthalpy at 298.15 K (kcal/mol): -1627.095696496
Atomization free energy at 298.15 K (kcal/mol): -1498.952083606