Molecule SMILES: CC(C1CO1)C(C)=NO
Rotational constants A, B, C (GHz): 2.5801, 1.05275, 0.84562
Dipole moment mu (Debye): 1.6698
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1411.1867
Zero-point vibrational energy (Hartree): 0.167635
Internal energy at 0 K (Hartree): -440.226674
Internal energy at 298.15 K (Hartree): -440.21635
Enthalpy at 298.15 K (Hartree): -440.215406
Free energy at 298.15 K (Hartree): -440.262682
Heat capacity at 298.15 K (cal/mol K): 36.878
Atomization energy at 0 K (kcal/mol): -1838.6139201801
Atomization energy at 298.15 K (kcal/mol): -1849.910337198
Atomization enthalpy at 298.15 K (kcal/mol): -1861.172241221
Atomization free energy at 298.15 K (kcal/mol): -1704.704754598