Molecule SMILES: C(C=O)C#CCOC=O
Rotational constants A, B, C (GHz): 5.67459, 0.4889, 0.46977
Dipole moment mu (Debye): 2.3104
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 2182.0456
Zero-point vibrational energy (Hartree): 0.108596
Internal energy at 0 K (Hartree): -457.754739
Internal energy at 298.15 K (Hartree): -457.744765
Enthalpy at 298.15 K (Hartree): -457.743821
Free energy at 298.15 K (Hartree): -457.793421
Heat capacity at 298.15 K (cal/mol K): 31.979
Atomization energy at 0 K (kcal/mol): -1555.426638588
Atomization energy at 298.15 K (kcal/mol): -1562.4999200361
Atomization enthalpy at 298.15 K (kcal/mol): -1570.796844034
Atomization free energy at 298.15 K (kcal/mol): -1456.6749197491