Molecule SMILES: C1c2c(n[nH]c2N)CO1
Rotational constants A, B, C (GHz): 3.28313, 1.51178, 1.05071
Dipole moment mu (Debye): 4.0395
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1080.17
Zero-point vibrational energy (Hartree): 0.127292
Internal energy at 0 K (Hartree): -434.068968
Internal energy at 298.15 K (Hartree): -434.061016
Enthalpy at 298.15 K (Hartree): -434.060072
Free energy at 298.15 K (Hartree): -434.102527
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1579.462115815
Atomization energy at 298.15 K (kcal/mol): -1588.692145696
Atomization enthalpy at 298.15 K (kcal/mol): -1597.582065699
Atomization free energy at 298.15 K (kcal/mol): -1470.39791407