Molecule SMILES: Cc1c(nno1)CC=O
Rotational constants A, B, C (GHz): 3.02448, 1.24392, 0.95115
Dipole moment mu (Debye): 1.8855
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1178.5796
Zero-point vibrational energy (Hartree): 0.110379
Internal energy at 0 K (Hartree): -453.941696
Internal energy at 298.15 K (Hartree): -453.933051
Enthalpy at 298.15 K (Hartree): -453.932107
Free energy at 298.15 K (Hartree): -453.976367
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1511.868728862
Atomization energy at 298.15 K (kcal/mol): -1519.775342262
Atomization enthalpy at 298.15 K (kcal/mol): -1528.0722662601
Atomization free energy at 298.15 K (kcal/mol): -1410.2398812581