Molecule SMILES: CC(CO)C(=NO)C#C
Rotational constants A, B, C (GHz): 2.50217, 1.03978, 0.80545
Dipole moment mu (Debye): 1.0677
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1420.7918
Zero-point vibrational energy (Hartree): 0.143688
Internal energy at 0 K (Hartree): -439.004234
Internal energy at 298.15 K (Hartree): -438.993724
Enthalpy at 298.15 K (Hartree): -438.99278
Free energy at 298.15 K (Hartree): -439.039878
Heat capacity at 298.15 K (cal/mol K): 37.679
Atomization energy at 0 K (kcal/mol): -1699.373438134
Atomization energy at 298.15 K (kcal/mol): -1708.77603299
Atomization enthalpy at 298.15 K (kcal/mol): -1718.851945003
Atomization free energy at 298.15 K (kcal/mol): -1578.606821048