Molecule SMILES: O=CC(OCC#C)C#C
Rotational constants A, B, C (GHz): 2.6131, 0.92302, 0.713
Dipole moment mu (Debye): 1.2606
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1508.3861
Zero-point vibrational energy (Hartree): 0.106752
Internal energy at 0 K (Hartree): -420.533951
Internal energy at 298.15 K (Hartree): -420.523904
Enthalpy at 298.15 K (Hartree): -420.52296
Free energy at 298.15 K (Hartree): -420.570596
Heat capacity at 298.15 K (cal/mol K): 34.273
Atomization energy at 0 K (kcal/mol): -1553.5560342591
Atomization energy at 298.15 K (kcal/mol): -1560.584135059
Atomization enthalpy at 298.15 K (kcal/mol): -1568.881059057
Atomization free energy at 298.15 K (kcal/mol): -1453.7821032591