Molecule SMILES: Cc1c(cno1)CC=O
Rotational constants A, B, C (GHz): 3.04757, 1.21103, 0.93739
Dipole moment mu (Debye): 1.8956
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1208.2647
Zero-point vibrational energy (Hartree): 0.122907
Internal energy at 0 K (Hartree): -437.897579
Internal energy at 298.15 K (Hartree): -437.888873
Enthalpy at 298.15 K (Hartree): -437.887929
Free energy at 298.15 K (Hartree): -437.932314
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1632.7890856531
Atomization energy at 298.15 K (kcal/mol): -1641.546601257
Atomization enthalpy at 298.15 K (kcal/mol): -1650.43652126
Atomization free energy at 298.15 K (kcal/mol): -1524.8230246581