Molecule SMILES: CCC(=O)CC(=NO)C
Rotational constants A, B, C (GHz): 2.72547, 0.88736, 0.77906
Dipole moment mu (Debye): 1.9093
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1551.4387
Zero-point vibrational energy (Hartree): 0.16695
Internal energy at 0 K (Hartree): -440.276202
Internal energy at 298.15 K (Hartree): -440.265295
Enthalpy at 298.15 K (Hartree): -440.264351
Free energy at 298.15 K (Hartree): -440.313695
Heat capacity at 298.15 K (cal/mol K): 37.942
Atomization energy at 0 K (kcal/mol): -1869.6931859321
Atomization energy at 298.15 K (kcal/mol): -1880.623765203
Atomization enthalpy at 298.15 K (kcal/mol): -1891.885669226
Atomization free energy at 298.15 K (kcal/mol): -1736.715871215