Molecule SMILES: c1c(nc([nH]1)O)N2CC2
Rotational constants A, B, C (GHz): 4.16442, 1.12214, 0.94913
Dipole moment mu (Debye): 1.8183
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1208.0769
Zero-point vibrational energy (Hartree): 0.126062
Internal energy at 0 K (Hartree): -434.074577
Internal energy at 298.15 K (Hartree): -434.066811
Enthalpy at 298.15 K (Hartree): -434.065867
Free energy at 298.15 K (Hartree): -434.107253
Heat capacity at 298.15 K (cal/mol K): 29.647
Atomization energy at 0 K (kcal/mol): -1582.981813796
Atomization energy at 298.15 K (kcal/mol): -1592.328560351
Atomization enthalpy at 298.15 K (kcal/mol): -1601.218480354
Atomization free energy at 298.15 K (kcal/mol): -1473.3635216041