Molecule SMILES: Cc1c(coc1NC)O
Rotational constants A, B, C (GHz): 3.15273, 1.22217, 0.89187
Dipole moment mu (Debye): 2.7652
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1287.3951
Zero-point vibrational energy (Hartree): 0.146334
Internal energy at 0 K (Hartree): -439.102842
Internal energy at 298.15 K (Hartree): -439.093003
Enthalpy at 298.15 K (Hartree): -439.092059
Free energy at 298.15 K (Hartree): -439.13797
Heat capacity at 298.15 K (cal/mol K): 35.016
Atomization energy at 0 K (kcal/mol): -1761.2508456061
Atomization energy at 298.15 K (kcal/mol): -1771.0744990011
Atomization enthalpy at 298.15 K (kcal/mol): -1781.150411014
Atomization free energy at 298.15 K (kcal/mol): -1640.160433876