Molecule SMILES: CC(O)C1CCN=CO1
Rotational constants A, B, C (GHz): 3.27672, 1.13394, 1.0186
Dipole moment mu (Debye): 1.6441
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1249.4526
Zero-point vibrational energy (Hartree): 0.171786
Internal energy at 0 K (Hartree): -440.304487
Internal energy at 298.15 K (Hartree): -440.295647
Enthalpy at 298.15 K (Hartree): -440.294702
Free energy at 298.15 K (Hartree): -440.338043
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1887.4422779971
Atomization energy at 298.15 K (kcal/mol): -1899.6699183711
Atomization enthalpy at 298.15 K (kcal/mol): -1910.931194885
Atomization free energy at 298.15 K (kcal/mol): -1751.9944603471