Molecule SMILES: CC(=NO)C(C=O)C#C
Rotational constants A, B, C (GHz): 1.99521, 1.30195, 0.87118
Dipole moment mu (Debye): 2.7389
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1307.7261
Zero-point vibrational energy (Hartree): 0.119126
Internal energy at 0 K (Hartree): -437.81472
Internal energy at 298.15 K (Hartree): -437.804422
Enthalpy at 298.15 K (Hartree): -437.803477
Free energy at 298.15 K (Hartree): -437.851906
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -1580.7943174221
Atomization energy at 298.15 K (kcal/mol): -1588.552838698
Atomization enthalpy at 298.15 K (kcal/mol): -1597.442131192
Atomization free energy at 298.15 K (kcal/mol): -1474.366280986