Molecule SMILES: CCC(O)C(=NO)C#C
Rotational constants A, B, C (GHz): 2.55202, 1.04238, 0.80524
Dipole moment mu (Debye): 1.2956
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1441.209
Zero-point vibrational energy (Hartree): 0.143642
Internal energy at 0 K (Hartree): -439.006743
Internal energy at 298.15 K (Hartree): -438.996291
Enthalpy at 298.15 K (Hartree): -438.995347
Free energy at 298.15 K (Hartree): -439.042711
Heat capacity at 298.15 K (cal/mol K): 37.587
Atomization energy at 0 K (kcal/mol): -1700.947858215
Atomization energy at 298.15 K (kcal/mol): -1710.386848593
Atomization enthalpy at 298.15 K (kcal/mol): -1720.462760606
Atomization free energy at 298.15 K (kcal/mol): -1580.384554045