Molecule SMILES: c1c(c(c([nH]1)O)N)CO
Rotational constants A, B, C (GHz): 3.20102, 1.15656, 0.8579
Dipole moment mu (Debye): 0.6125
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1285.7819
Zero-point vibrational energy (Hartree): 0.135588
Internal energy at 0 K (Hartree): -455.154951
Internal energy at 298.15 K (Hartree): -455.145206
Enthalpy at 298.15 K (Hartree): -455.144261
Free energy at 298.15 K (Hartree): -455.189872
Heat capacity at 298.15 K (cal/mol K): 35.086
Atomization energy at 0 K (kcal/mol): -1645.345540743
Atomization energy at 298.15 K (kcal/mol): -1654.338999731
Atomization enthalpy at 298.15 K (kcal/mol): -1663.82128823
Atomization free energy at 298.15 K (kcal/mol): -1530.502608617