Molecule SMILES: CC(=O)c1nc(no1)O
Rotational constants A, B, C (GHz): 4.21837, 1.12017, 0.88997
Dipole moment mu (Debye): 4.4482
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1203.3066
Zero-point vibrational energy (Hartree): 0.088055
Internal energy at 0 K (Hartree): -489.900532
Internal energy at 298.15 K (Hartree): -489.892513
Enthalpy at 298.15 K (Hartree): -489.891569
Free energy at 298.15 K (Hartree): -489.933918
Heat capacity at 298.15 K (cal/mol K): 28.137
Atomization energy at 0 K (kcal/mol): -1349.7047155371
Atomization energy at 298.15 K (kcal/mol): -1356.226416574
Atomization enthalpy at 298.15 K (kcal/mol): -1363.337348562
Atomization free energy at 298.15 K (kcal/mol): -1260.384456968