Molecule SMILES: CC(O)CC(=NO)C#C
Rotational constants A, B, C (GHz): 2.79763, 0.9723, 0.7536
Dipole moment mu (Debye): 1.8094
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1490.5843
Zero-point vibrational energy (Hartree): 0.143944
Internal energy at 0 K (Hartree): -439.012896
Internal energy at 298.15 K (Hartree): -439.002729
Enthalpy at 298.15 K (Hartree): -439.001785
Free energy at 298.15 K (Hartree): -439.048268
Heat capacity at 298.15 K (cal/mol K): 37.11
Atomization energy at 0 K (kcal/mol): -1704.8089210921
Atomization energy at 298.15 K (kcal/mol): -1714.4267515351
Atomization enthalpy at 298.15 K (kcal/mol): -1724.502663548
Atomization free energy at 298.15 K (kcal/mol): -1583.8716215581