Molecule SMILES: CCC(O)(CC#C)C#C
Rotational constants A, B, C (GHz): 2.35676, 1.1812, 0.9496
Dipole moment mu (Debye): 1.3573
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1312.1816
Zero-point vibrational energy (Hartree): 0.154171
Internal energy at 0 K (Hartree): -385.822312
Internal energy at 298.15 K (Hartree): -385.811574
Enthalpy at 298.15 K (Hartree): -385.810629
Free energy at 298.15 K (Hartree): -385.857691
Heat capacity at 298.15 K (cal/mol K): 39.499
Atomization energy at 0 K (kcal/mol): -1870.4957699431
Atomization energy at 298.15 K (kcal/mol): -1880.645100509
Atomization enthalpy at 298.15 K (kcal/mol): -1891.313381018
Atomization free energy at 298.15 K (kcal/mol): -1743.441512677