Molecule SMILES: CC#CC(OC=N)C=O
Rotational constants A, B, C (GHz): 2.19926, 0.8917, 0.65921
Dipole moment mu (Debye): 2.6414
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1668.6837
Zero-point vibrational energy (Hartree): 0.119756
Internal energy at 0 K (Hartree): -437.853182
Internal energy at 298.15 K (Hartree): -437.842568
Enthalpy at 298.15 K (Hartree): -437.841624
Free energy at 298.15 K (Hartree): -437.892609
Heat capacity at 298.15 K (cal/mol K): 34.057
Atomization energy at 0 K (kcal/mol): -1604.9295685801
Atomization energy at 298.15 K (kcal/mol): -1612.4897970121
Atomization enthalpy at 298.15 K (kcal/mol): -1621.3797170151
Atomization free energy at 298.15 K (kcal/mol): -1499.907779813