Molecule SMILES: CC(C)C(=NO)C#C
Rotational constants A, B, C (GHz): 2.15473, 1.8581, 1.27521
Dipole moment mu (Debye): 0.6098
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1032.237
Zero-point vibrational energy (Hartree): 0.138845
Internal energy at 0 K (Hartree): -363.794454
Internal energy at 298.15 K (Hartree): -363.785066
Enthalpy at 298.15 K (Hartree): -363.784122
Free energy at 298.15 K (Hartree): -363.828924
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1608.258503825
Atomization energy at 298.15 K (kcal/mol): -1617.476611035
Atomization enthalpy at 298.15 K (kcal/mol): -1626.960154552
Atomization free energy at 298.15 K (kcal/mol): -1496.13833325