Molecule SMILES: COc1c(cno1)C=O
Rotational constants A, B, C (GHz): 2.83445, 1.31999, 0.90578
Dipole moment mu (Debye): 4.3818
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1200.8455
Zero-point vibrational energy (Hartree): 0.10007
Internal energy at 0 K (Hartree): -473.821572
Internal energy at 298.15 K (Hartree): -473.813412
Enthalpy at 298.15 K (Hartree): -473.812468
Free energy at 298.15 K (Hartree): -473.854989
Heat capacity at 298.15 K (cal/mol K): 28.26
Atomization energy at 0 K (kcal/mol): -1448.7607762411
Atomization energy at 298.15 K (kcal/mol): -1456.083178762
Atomization enthalpy at 298.15 K (kcal/mol): -1463.787106755
Atomization free energy at 298.15 K (kcal/mol): -1353.082596484