Molecule SMILES: CCC(=NO)C(C)C=O
Rotational constants A, B, C (GHz): 2.01079, 1.15159, 0.92483
Dipole moment mu (Debye): 2.1956
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1379.2755
Zero-point vibrational energy (Hartree): 0.16721
Internal energy at 0 K (Hartree): -440.261668
Internal energy at 298.15 K (Hartree): -440.250896
Enthalpy at 298.15 K (Hartree): -440.249952
Free energy at 298.15 K (Hartree): -440.298344
Heat capacity at 298.15 K (cal/mol K): 37.811
Atomization energy at 0 K (kcal/mol): -1860.572970126
Atomization energy at 298.15 K (kcal/mol): -1871.588263112
Atomization enthalpy at 298.15 K (kcal/mol): -1882.850167135
Atomization free energy at 298.15 K (kcal/mol): -1727.082980556