Molecule SMILES: C1c2c(noc2N)CO1
Rotational constants A, B, C (GHz): 3.38517, 1.50479, 1.05745
Dipole moment mu (Debye): 3.6167
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1060.8849
Zero-point vibrational energy (Hartree): 0.114557
Internal energy at 0 K (Hartree): -453.925906
Internal energy at 298.15 K (Hartree): -453.918473
Enthalpy at 298.15 K (Hartree): -453.917529
Free energy at 298.15 K (Hartree): -453.958058
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1501.9603617521
Atomization energy at 298.15 K (kcal/mol): -1510.62751606
Atomization enthalpy at 298.15 K (kcal/mol): -1518.924440058
Atomization free energy at 298.15 K (kcal/mol): -1398.750818977