Molecule SMILES: Cc1c(c[nH]c1NC)O
Rotational constants A, B, C (GHz): 2.89772, 1.23652, 0.92718
Dipole moment mu (Debye): 2.0671
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.1747
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1280.5594
Zero-point vibrational energy (Hartree): 0.158738
Internal energy at 0 K (Hartree): -419.230301
Internal energy at 298.15 K (Hartree): -419.220217
Enthalpy at 298.15 K (Hartree): -419.219273
Free energy at 298.15 K (Hartree): -419.265446
Heat capacity at 298.15 K (cal/mol K): 36.212
Atomization energy at 0 K (kcal/mol): -1828.961576742
Atomization energy at 298.15 K (kcal/mol): -1839.520043176
Atomization enthalpy at 298.15 K (kcal/mol): -1850.188951194
Atomization free energy at 298.15 K (kcal/mol): -1701.144268532