Molecule SMILES: c1c(c(ncn1)N)CO
Rotational constants A, B, C (GHz): 2.60857, 1.52692, 0.96964
Dipole moment mu (Debye): 4.9435
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1148.6036
Zero-point vibrational energy (Hartree): 0.126623
Internal energy at 0 K (Hartree): -434.120964
Internal energy at 298.15 K (Hartree): -434.112781
Enthalpy at 298.15 K (Hartree): -434.111836
Free energy at 298.15 K (Hartree): -434.153905
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1612.090073779
Atomization energy at 298.15 K (kcal/mol): -1621.175149081
Atomization enthalpy at 298.15 K (kcal/mol): -1630.064441575
Atomization free energy at 298.15 K (kcal/mol): -1502.638071472