Molecule SMILES: Cc1c(=O)nc(on1)O
Rotational constants A, B, C (GHz): 3.29568, 1.45511, 1.01571
Dipole moment mu (Debye): 3.7023
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1076.024
Zero-point vibrational energy (Hartree): 0.088273
Internal energy at 0 K (Hartree): -489.899603
Internal energy at 298.15 K (Hartree): -489.891883
Enthalpy at 298.15 K (Hartree): -489.890938
Free energy at 298.15 K (Hartree): -489.932174
Heat capacity at 298.15 K (cal/mol K): 28.13
Atomization energy at 0 K (kcal/mol): -1349.1217596761
Atomization energy at 298.15 K (kcal/mol): -1355.831085904
Atomization enthalpy at 298.15 K (kcal/mol): -1362.941390383
Atomization free energy at 298.15 K (kcal/mol): -1259.290081272