Molecule SMILES: Cc1c(oc(n1)CO)N
Rotational constants A, B, C (GHz): 3.11849, 1.11103, 0.88045
Dipole moment mu (Debye): 2.7075
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1322.0683
Zero-point vibrational energy (Hartree): 0.135584
Internal energy at 0 K (Hartree): -455.17637
Internal energy at 298.15 K (Hartree): -455.166899
Enthalpy at 298.15 K (Hartree): -455.165955
Free energy at 298.15 K (Hartree): -455.211499
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -1658.7861560141
Atomization energy at 298.15 K (kcal/mol): -1667.951552468
Atomization enthalpy at 298.15 K (kcal/mol): -1677.434468476
Atomization free energy at 298.15 K (kcal/mol): -1544.07374576