Molecule SMILES: CCC(O)CC#C
Rotational constants A, B, C (GHz): 7.11673, 1.27259, 1.15793
Dipole moment mu (Debye): 1.7323
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1037.5
Zero-point vibrational energy (Hartree): 0.145446
Internal energy at 0 K (Hartree): -309.688194
Internal energy at 298.15 K (Hartree): -309.679442
Enthalpy at 298.15 K (Hartree): -309.678498
Free energy at 298.15 K (Hartree): -309.721182
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -1594.031619777
Atomization energy at 298.15 K (kcal/mol): -1603.648822711
Atomization enthalpy at 298.15 K (kcal/mol): -1613.132993737
Atomization free energy at 298.15 K (kcal/mol): -1483.731225302