Molecule SMILES: CCC(=O)c1cnon1
Rotational constants A, B, C (GHz): 4.6403, 0.98672, 0.82185
Dipole moment mu (Debye): 1.6137
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1334.0959
Zero-point vibrational energy (Hartree): 0.111335
Internal energy at 0 K (Hartree): -453.926717
Internal energy at 298.15 K (Hartree): -453.918389
Enthalpy at 298.15 K (Hartree): -453.917444
Free energy at 298.15 K (Hartree): -453.960877
Heat capacity at 298.15 K (cal/mol K): 28.925
Atomization energy at 0 K (kcal/mol): -1502.469271551
Atomization energy at 298.15 K (kcal/mol): -1510.574805304
Atomization enthalpy at 298.15 K (kcal/mol): -1518.871101793
Atomization free energy at 298.15 K (kcal/mol): -1400.5197668481