Molecule SMILES: O=C1COCC1CC#C
Rotational constants A, B, C (GHz): 3.39306, 1.10521, 0.88668
Dipole moment mu (Debye): 1.8914
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1277.6586
Zero-point vibrational energy (Hartree): 0.134373
Internal energy at 0 K (Hartree): -421.80744
Internal energy at 298.15 K (Hartree): -421.79871
Enthalpy at 298.15 K (Hartree): -421.797765
Free energy at 298.15 K (Hartree): -421.841579
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -1724.830223246
Atomization energy at 298.15 K (kcal/mol): -1734.461858887
Atomization enthalpy at 298.15 K (kcal/mol): -1743.944147386
Atomization free energy at 298.15 K (kcal/mol): -1610.1127929201