Molecule SMILES: C(c1c([nH]nc1O)N)O
Rotational constants A, B, C (GHz): 2.25134, 1.60869, 0.97548
Dipole moment mu (Debye): 2.6136
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1148.8853
Zero-point vibrational energy (Hartree): 0.125878
Internal energy at 0 K (Hartree): -471.218204
Internal energy at 298.15 K (Hartree): -471.209366
Enthalpy at 298.15 K (Hartree): -471.208421
Free energy at 298.15 K (Hartree): -471.251471
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -1536.4331961761
Atomization energy at 298.15 K (kcal/mol): -1545.106625574
Atomization enthalpy at 298.15 K (kcal/mol): -1553.995918068
Atomization free energy at 298.15 K (kcal/mol): -1426.929738131