Molecule SMILES: CC(=NO)C#CC1CO1
Rotational constants A, B, C (GHz): 5.75227, 0.59077, 0.55738
Dipole moment mu (Debye): 1.5063
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1916.1112
Zero-point vibrational energy (Hartree): 0.121091
Internal energy at 0 K (Hartree): -437.790131
Internal energy at 298.15 K (Hartree): -437.780359
Enthalpy at 298.15 K (Hartree): -437.779415
Free energy at 298.15 K (Hartree): -437.827141
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -1565.364498621
Atomization energy at 298.15 K (kcal/mol): -1573.453089631
Atomization enthalpy at 298.15 K (kcal/mol): -1582.343009634
Atomization free energy at 298.15 K (kcal/mol): -1458.826020601