Molecule SMILES: N#CCC12COCC1O2
Rotational constants A, B, C (GHz): 4.01152, 1.10788, 0.98606
Dipole moment mu (Debye): 4.948
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1179.4496
Zero-point vibrational energy (Hartree): 0.124453
Internal energy at 0 K (Hartree): -437.878836
Internal energy at 298.15 K (Hartree): -437.870962
Enthalpy at 298.15 K (Hartree): -437.870018
Free energy at 298.15 K (Hartree): -437.911905
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1621.027684466
Atomization energy at 298.15 K (kcal/mol): -1630.3072875581
Atomization enthalpy at 298.15 K (kcal/mol): -1639.197207561
Atomization free energy at 298.15 K (kcal/mol): -1512.016193477