Molecule SMILES: O=C1CC(CC#C)O1
Rotational constants A, B, C (GHz): 6.05274, 1.13493, 1.01375
Dipole moment mu (Debye): 3.943
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1098.859
Zero-point vibrational energy (Hartree): 0.105739
Internal energy at 0 K (Hartree): -382.533469
Internal energy at 298.15 K (Hartree): -382.525903
Enthalpy at 298.15 K (Hartree): -382.524959
Free energy at 298.15 K (Hartree): -382.565911
Heat capacity at 298.15 K (cal/mol K): 27.331
Atomization energy at 0 K (kcal/mol): -1457.1016258691
Atomization energy at 298.15 K (kcal/mol): -1464.7973962451
Atomization enthalpy at 298.15 K (kcal/mol): -1472.501951747
Atomization free energy at 298.15 K (kcal/mol): -1363.8173929471